Phenylmethyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate

C15H19NO2CAS 93779-31-8245.32 g/mol

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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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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.

(2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid benzyl ester hydrochloride87269-87-2Salt Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, hydrochloride (1:1), (2R,3aR,6aR)-rel-93779-29-4Salt

Similar compounds

L-Proline benzyl ester hydrochloride16652-71-454 % similar H-D-Pro-obzl hcl53843-90-654 % similar Benzyl (2S)-4-oxoazetidine-2-carboxylate72776-05-752 % similar H-Hyp-obzl hcl62147-27-749 % similar N-Cbz-L-homoserine lactone35677-89-549 % similar Benzyl N-((benzyloxy)carbonyl)-L-serinate21209-51-848 % similar (S)-Benzyl (2-oxooxetan-3-YL)carbamate26054-60-448 % similar Benzyl isobutyrate103-28-648 % 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-Hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile93413-76-4

Elsewhere

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