(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C21H29ClN2O3 — CID 120681342

IUPAC(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)N1CCCCC1
InChIInChI=1S/C21H28N2O3.ClH/c24-19(22-12-5-2-6-13-22)18(16-8-3-1-4-9-16)23-14-17-10-7-11-21(17,15-23)20(25)26;/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,25,26);1H/t17-,18?,21+;/m0./s1
InChIKeyCSLHMZWLGKZEOW-IRRVOBKUSA-N
MW392.93 g/mol
LogP3.35
Rot. Bonds4

About (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120681342) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120681342
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)N1CCCCC1
InChIInChI=1S/C21H28N2O3.ClH/c24-19(22-12-5-2-6-13-22)18(16-8-3-1-4-9-16)23-14-17-10-7-11-21(17,15-23)20(25)26;/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,25,26);1H/t17-,18?,21+;/m0./s1
InChIKeyCSLHMZWLGKZEOW-IRRVOBKUSA-N
XLogP3.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681116
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-[2-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680166
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 43013126
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone;hydrochloride
CID 120774986
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone;hydrochloride
CID 120772241
(3aS,6aR)-2-(1-benzoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682365
(3aS,6aR)-2-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680085
(3aS,6aR)-2-[1-oxo-1-(1-phenylbutylamino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680019
2-[3-(methylamino)piperidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 119918296
(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680395

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120681342) is (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C(C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)N1CCCCC1.
What is the InChIKey of (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is CSLHMZWLGKZEOW-IRRVOBKUSA-N. The full InChI is InChI=1S/C21H28N2O3.ClH/c24-19(22-12-5-2-6-13-22)18(16-8-3-1-4-9-16)23-14-17-10-7-11-21(17,15-23)20(25)26;/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,25,26);1H/t17-,18?,21+;/m0./s1.
What are the key properties of (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120681342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).