(2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride

C₁₅H₂₀ClNO₂CAS 87269-87-2281.78 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₁₅H₂₀ClNO₂
Molar mass: 281.78 g/mol
Exact mass: 281.1183 Da
Melting point: 178–180 °C
logP: 2.68Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: S, S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation14.3% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H412 Harmful to aquatic life with long lasting effects85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

87269-87-2

SMILES

Cl.O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1

InChIKey

HLXCXOQXUDRJLF-JKBZPBJLSA-N

InChI

InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Cyclopenta[B]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2S,3as,6as)-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, [2S-(2α,3aβ,6aβ)]-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2S,3aS,6aS)-
Benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride

Work with (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phenylmethyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate93779-31-8Free base Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aR,6aR)-rel-93779-29-4

Similar compounds

L-Proline benzyl ester hydrochloride16652-71-460 % similar H-D-Pro-obzl hcl53843-90-660 % similar H-Hyp-obzl hcl62147-27-755 % similar Benzyl (2S)-4-oxoazetidine-2-carboxylate72776-05-749 % similar Phenylalanine benzyl ester hydrochloride2462-32-048 % similar Alanine benzyl ester hydrochloride5557-83-548 % similar Dibenzyl L-glutamate hydrochloride4561-10-846 % similar D-Serine benzyl ester hydrochloride151651-44-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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