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

C19H21ClN2O4 — CID 120682210

IUPAC(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC(=O)N(c2ccccc2Cl)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21ClN2O4/c20-14-5-1-2-6-15(14)22-9-12(8-16(22)23)17(24)21-10-13-4-3-7-19(13,11-21)18(25)26/h1-2,5-6,12-13H,3-4,7-11H2,(H,25,26)/t12?,13-,19+/m0/s1
InChIKeyQEEHNDMDHQYHRE-MALMCIGFSA-N
MW376.84 g/mol
LogP2.41
Rot. Bonds3

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

(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682210) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682210
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC(=O)N(c2ccccc2Cl)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21ClN2O4/c20-14-5-1-2-6-15(14)22-9-12(8-16(22)23)17(24)21-10-13-4-3-7-19(13,11-21)18(25)26/h1-2,5-6,12-13H,3-4,7-11H2,(H,25,26)/t12?,13-,19+/m0/s1
InChIKeyQEEHNDMDHQYHRE-MALMCIGFSA-N
XLogP2.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682565
(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680624
1-(2-chlorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 112767128
(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703341
1-[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 32978569
1-(2-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 84504102
1-(2-chlorophenyl)-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43045456
(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681943
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
1-(2-chlorophenyl)-4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 86958384
(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682210) is (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(C1CC(=O)N(c2ccccc2Cl)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is QEEHNDMDHQYHRE-MALMCIGFSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c20-14-5-1-2-6-15(14)22-9-12(8-16(22)23)17(24)21-10-13-4-3-7-19(13,11-21)18(25)26/h1-2,5-6,12-13H,3-4,7-11H2,(H,25,26)/t12?,13-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).