chempirical

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

C15H20ClNO2CAS 87269-87-2281.78 g/mol

Open in Covalent MOL file
HClOOHN
EsterHalogenSecondary 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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

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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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

Same formula

Cyclopenta[B]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3ar,6ar)-rel-93779-29-4

Elsewhere

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