(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C19H24Cl2N2O3 — CID 120680624

IUPAC(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C1C(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CCCN1c1ccccc1Cl
InChIInChI=1S/C19H23ClN2O3.ClH/c20-14-6-1-2-7-15(14)22-10-4-8-16(17(22)23)21-11-13-5-3-9-19(13,12-21)18(24)25;/h1-2,6-7,13,16H,3-5,8-12H2,(H,24,25);1H/t13-,16?,19+;/m0./s1
InChIKeyREJBUKVFCZCIMS-RKFRHRHXSA-N
MW399.32 g/mol
LogP3.44
Rot. Bonds3

About (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680624) has the molecular formula C19H24Cl2N2O3 and a molecular weight of 399.32 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680624
Molecular FormulaC19H24Cl2N2O3
Molecular Weight399.32 g/mol
Exact Mass398.12
IUPAC Name(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C1C(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CCCN1c1ccccc1Cl
InChIInChI=1S/C19H23ClN2O3.ClH/c20-14-6-1-2-7-15(14)22-10-4-8-16(17(22)23)21-11-13-5-3-9-19(13,12-21)18(24)25;/h1-2,6-7,13,16H,3-5,8-12H2,(H,24,25);1H/t13-,16?,19+;/m0./s1
InChIKeyREJBUKVFCZCIMS-RKFRHRHXSA-N
XLogP3.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,6aR)-2-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682210
1-(2-chlorophenyl)-3-(3-hydroxypiperidin-1-yl)pyrrolidin-2-one
CID 111113258
1-(2-chlorophenyl)-3-hydroxypiperidin-2-one
CID 117014113
(3aS,6aR)-2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679937
(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002296
(3aS,6aR)-2-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681067
(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045055
1-amino-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide
CID 119334574
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(2-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120761126
(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-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680290
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683647

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (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) is (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C1C(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CCCN1c1ccccc1Cl.
What is the InChIKey of (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is REJBUKVFCZCIMS-RKFRHRHXSA-N. The full InChI is InChI=1S/C19H23ClN2O3.ClH/c20-14-6-1-2-7-15(14)22-10-4-8-16(17(22)23)21-11-13-5-3-9-19(13,12-21)18(24)25;/h1-2,6-7,13,16H,3-5,8-12H2,(H,24,25);1H/t13-,16?,19+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 399.32 g/mol, XLogP of 3.44, 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)-2-oxopiperidin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).