(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C24H29NO2 — CID 122045156

IUPAC(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(CC(Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C24H29NO2/c26-23(27)24-13-7-12-22(24)17-25(18-24)16-21(14-19-8-3-1-4-9-19)15-20-10-5-2-6-11-20/h1-6,8-11,21-22H,7,12-18H2,(H,26,27)/t22-,24+/m0/s1
InChIKeyUYCGJFSGTJYWPV-LADGPHEKSA-N
MW363.50 g/mol
LogP4.27
Rot. Bonds7

About (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045156) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045156
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(CC(Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C24H29NO2/c26-23(27)24-13-7-12-22(24)17-25(18-24)16-21(14-19-8-3-1-4-9-19)15-20-10-5-2-6-11-20/h1-6,8-11,21-22H,7,12-18H2,(H,26,27)/t22-,24+/m0/s1
InChIKeyUYCGJFSGTJYWPV-LADGPHEKSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-(2-benzylsulfanylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045043
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680476
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[[2-(2-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045297
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680915
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045156) is (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(CC(Cc1ccccc1)Cc1ccccc1)C2.
What is the InChIKey of (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is UYCGJFSGTJYWPV-LADGPHEKSA-N. The full InChI is InChI=1S/C24H29NO2/c26-23(27)24-13-7-12-22(24)17-25(18-24)16-21(14-19-8-3-1-4-9-19)15-20-10-5-2-6-11-20/h1-6,8-11,21-22H,7,12-18H2,(H,26,27)/t22-,24+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).