Cyclopenta[B]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3ar,6ar)-rel-

C₁₅H₂₀ClNO₂CAS 93779-29-4281.78 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
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

Identifiers

CAS number

93779-29-4

SMILES

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

InChIKey

HLXCXOQXUDRJLF-VTRZXSPYNA-N

InChI

InChI=1/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-;/s2

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

Names and synonyms

2 names

Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2α,3aβ,6aβ)-(±)-
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride, (2α,3aβ,6aβ)-

Work with Cyclopenta[B]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3ar,6ar)-rel-

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

Same formula

(2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride87269-87-2

Elsewhere

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