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[ CAS No. 261165-05-3 ] {[proInfo.proName]}

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Chemical Structure| 261165-05-3
Chemical Structure| 261165-05-3
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Product Details of [ 261165-05-3 ]

CAS No. :261165-05-3 MDL No. :MFCD01320857
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RNJQBGXOSAQQDG-JGVFFNPUSA-N
M.W : 229.27 Pubchem ID :1512529
Synonyms :
BOC-(1S,3R)-3-Aminocyclopentanecarboxylic acid
Chemical Name :(1S,3R)-3-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid

Calculated chemistry of [ 261165-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.16
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.68 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -2.56
Solubility : 0.63 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 16.6 mg/ml ; 0.0724 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.98

Safety of [ 261165-05-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 261165-05-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 261165-05-3 ]

[ 261165-05-3 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 543-27-1 ]
  • [ 261165-05-3 ]
  • C16H27NO6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In diethyl ether; at -20℃; for 0.583333h; Isobutyl chloroformate (1.21 g, 8.90 mmol) was added to a well-stirred solution of Intermediate 7 (2.09 g, 8.72 mmol) and triethylamine (890 mg, 8.72 mmol) in dry ether (15 ml) at - 20 0C over 5 min under a nitrogen atmosphere. The reaction mixture was stirred for another 30 min at the same temperature and then filtered to remove the precipitated triethylamine hydrochloride. To the filtrate containing the mixed anhydride was slowly added a solution of diazomethane in diethyl ether until the yellow colour persisted (ca. 20 ml). The reaction mixture was gradually allowed to warm to room temperature and left overnight at this temperature. Excess diazomethane was quenched with a few drops of glacial acetic acid and then with 10 % citric acid solution. The organic layer was separated and the aqueous layer was extracted with ether (2 x 100 ml). The combined organic extracts were washed with saturated NaHCO3 solution, brine and dried (Na2SO4). The solvent was evaporated under reduced pressure and the residue obtained was purified by silica gel column chromatography (30 % ethyl acetate in petroleum ether) to afford 1.12 g of the desired compound as a pale yellow solid; IR (KBr) 3355, 3079, 2136, 1685, 1614, 1530 cm"1; 1H NMR (CDCl3) 1.44 (s, 9H), 1.60-1.93 (m, 5H), 2.04-2.14 (m, IH), 2.82 (brs, IH), 4.06 (brs, IH), 5.28 (brs, IH).
  • 2
  • N-(6-aminobenzothiazol-2-yl)cyclopentanecarboxamide [ No CAS ]
  • [ 261165-05-3 ]
  • {(1R,3S)-3-[2-(Cyclopentanecarbonyl-amino)-benzothiazol-6-ylcarbamoyl]-cyclopentyl}-carbamic acid tert-butyl ester [ No CAS ]
  • 3
  • cis-3-aminocyclopentanecarboxylic acid hydrochloride [ No CAS ]
  • [ 24424-99-5 ]
  • [ 161660-94-2 ]
  • [ 261165-05-3 ]
  • 4
  • [ 580-22-3 ]
  • [ 261165-05-3 ]
  • (1S,3R)-[3-(quinolin-2-ylcarbamoyl)-cyclopentyl]-carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With EDAC; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; Example 192A (1S,3R)-[3-(quinolin-2-ylcarbamoyl)-cyclopentyl]-carbamic acid tert-butyl ester To a solution of Example 191A (91.6 mg, 0.4 mmol) in DMF (4 mL) was added 2-aminoquinoline (64 mg, 0.44 mmol), EDAC (93 mg, 0.48 mmol), HOBT (82 mg, 0.6 mmol), and diisopropylethylamine (0.35 mL, 2 mmol). The mixture was stirred at room temperature overnight, diluted with ethyl acetate, washed with water (2 times) and brine. The organic layer was dried (sodium sulfate), filtered, concentrated under reduced pressure and purified by flash chromatography with 3% methanol/dichloromethane to provide the titled compound. MS (ESI) m/z 356 (M+H)+.
  • 5
  • [ 261165-05-3 ]
  • [ 554451-12-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; methanol; hexane; Example 195A <strong>[261165-05-3](1S,3R)-3-tert-butoxycarbonylamino-cyclopentanecarboxylic acid</strong> methyl ester To a cold solution (0 C.) of Example 191A (458 mg, 2 mmol)in THF (2 mL)/MeOH (2 mL) was added TMSCHN2 (2 mL, 2N in hexane). The mixture was stirred at room temperature for 2 hours, concentrated under reduced pressure and purified by flash chromatography with 30% acetone/hexane to provide the titled compound. MS (ESI) m/z 244 (M+H)+.
  • 6
  • [ 24647-29-8 ]
  • [ 261165-05-3 ]
  • 7
  • [ 49805-30-3 ]
  • [ 261165-05-3 ]
  • 8
  • [ 261165-05-3 ]
  • [ 878395-68-7 ]
  • 9
  • [ 261165-05-3 ]
  • (1S,3R)-3-[(Naphthalen-2-ylmethyl)-amino]-cyclopentanecarboxylic acid [2-(cyclopentanecarbonyl-amino)-benzothiazol-6-yl]-amide [ No CAS ]
  • 10
  • [ 261165-05-3 ]
  • [ 551964-49-9 ]
  • 11
  • [ 261165-05-3 ]
  • [ 347185-68-6 ]
YieldReaction ConditionsOperation in experiment
83.3% With sodium tetrahydroborate; In tetrahydrofuran; water;Product distribution / selectivity; Method B; The mixed anhydride of (1S, 3R)- (+)-3-N-BOC-Aminocyclopentane-l- carboxlic acid (9.0 g, 39.3 mmol) prepared from ethyl chloroformate (4.69 g, 43.21 mmol) and TEA (4.36 g, 43. 08 mmol) in dry THF was treated with NaBH4 (4.45 g, 117.6 mmol) in 20 % aqueous THF as described in Intermediate 3, Method B to give 7.0 (83.3 %) of the alcohol as a white solid, which was identical in all respects with the product obtained from Method A.
77% With triethylamine; isobutyl chloroformate; In tetrahydrofuran; at -20℃; for 0.75h; 29.1. tert-butyl [(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate To a solution of 2 g (8.7 mmol) of (1S,3R)-3-[(tert-butoxycarbonyl)amino]cyclopentanecarboxylic acid and 1.33 mL (9.6 mmol) of Et3N in 20 mL of anhydrous THF are added dropwise, at -20 C., 1.2 mL (9.2 mmol) of isobutyl chloroformate. The medium is stirred for 45 minutes at -20 C. and the insoluble material formed is then filtered off. A solution of 1 g (26.2 mmol) of sodium borohydride in a THF/H2O mixture (16 mL/4 mL) is added dropwise to the filtrate at -10 C. and stirring is then continued, while allowing the temperature to return to room temperature. 100 mL of 0.1N HCl are then added slowly and the reaction medium is then extracted with 2*200 mL of EtOAc, dried over Na2SO4, filtered and concentrated under reduced pressure. After purification by chromatography on a column of silica gel, eluting with a DCM/MeOH mixture (95/5), 1.4 g of tert-butyl [(1R,3S)-3-(hydroxymethyl)cyclopentyl]carbamate are obtained in the form of an oil. Yield=77%. 1H NMR, CDCl3, 400 MHz, delta (ppm): 4.5 (bs, 1H); 3.9 (m, 1H); 3.5 (d, 2H); 2.1 (m, 2H); 1.8-1.7 (m, 3H); 1.5 (s, 2H); 1.4 (s, 9H); 1.0 (m, 1H)
  • 12
  • [ 261165-05-3 ]
  • [ 725255-63-0 ]
  • 13
  • [ 261165-05-3 ]
  • {<i>N</i>'-[3-amino-3-(3-amino-cyclopentyl)-propionyl]-<i>N</i>-methyl-hydrazino}-acetic acid [ No CAS ]
  • 14
  • [ 261165-05-3 ]
  • [ 551964-53-5 ]
  • 15
  • [ 261165-05-3 ]
  • [ 551965-11-8 ]
  • 16
  • [ 261165-05-3 ]
  • [ 551964-51-3 ]
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