chempirical

Phenylmethyl (2S,3as,6as)-octahydrocyclopenta[B]pyrrole-2-carboxylate

C15H19NO2CAS 93779-31-8245.32 g/mol

Open in Covalent MOL file
OOHN
EsterSecondary amine

Properties

Molecular formula
C15H19NO2
Molar mass
245.32 g/mol
Exact mass
245.1416 Da
logP
2.26Crippen estimate
Polar surface area
38.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
93779-31-8
SMILES
O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIKey
KEDWLCOPRDSQBB-IHRRRGAJSA-N
InChI
InChI=1S/C15H19NO2/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/t12-,13-,14-/m0/s1

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

Names and synonyms

3 names
  • Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aS,6aS)-
  • Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, [2S-(2α,3aβ,6aβ)]-
  • (2S,3aS,6aS)-Octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester

Work with Phenylmethyl (2S,3as,6as)-octahydrocyclopenta[B]pyrrole-2-carboxylate

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

Similar compounds

(2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride87269-87-293 % similar Cyclopenta[B]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3ar,6ar)-rel-93779-29-493 % similar L-Proline benzyl ester hydrochloride16652-71-454 % similar Benzyl isobutyrate103-28-648 % similar N-Boc-3-iodo-L-alanine benzyl ester108957-20-645 % similar 2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)1171080-45-744 % similar Phenylalanine benzyl ester hydrochloride2462-32-042 % similar 1-(Phenylmethyl) 2-phenylpropanedioate25774-02-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol131801-69-9 Tasimelteon609799-22-6 1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol93413-76-4

Elsewhere

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