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

C18H25ClN2O3 — CID 120681116

IUPAC(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCN(C)C(=O)C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C18H24N2O3.ClH/c1-19(2)16(21)15(13-7-4-3-5-8-13)20-11-14-9-6-10-18(14,12-20)17(22)23;/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,22,23);1H/t14-,15?,18+;/m0./s1
InChIKeyANGWMIMOEJTRBW-XSDCBPNDSA-N
MW352.86 g/mol
LogP2.42
Rot. Bonds4

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

(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120681116) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120681116
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCN(C)C(=O)C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C18H24N2O3.ClH/c1-19(2)16(21)15(13-7-4-3-5-8-13)20-11-14-9-6-10-18(14,12-20)17(22)23;/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,22,23);1H/t14-,15?,18+;/m0./s1
InChIKeyANGWMIMOEJTRBW-XSDCBPNDSA-N
XLogP2.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-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-(diethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680166
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(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
(3aS,6aR)-2-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679975
(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
(3aS,6aR)-2-[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680373
(2R)-2-[4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 30740688
(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-(3,4-difluorophenyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680153
(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680739
(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-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680915

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120681116) is (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CN(C)C(=O)C(c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl.
What is the InChIKey of (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is ANGWMIMOEJTRBW-XSDCBPNDSA-N. The full InChI is InChI=1S/C18H24N2O3.ClH/c1-19(2)16(21)15(13-7-4-3-5-8-13)20-11-14-9-6-10-18(14,12-20)17(22)23;/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,22,23);1H/t14-,15?,18+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 352.86 g/mol, XLogP of 2.42, 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-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120681116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).