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

C16H21Cl2NO2S — CID 120679931

IUPAC(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(CCSc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H20ClNO2S.ClH/c17-13-3-5-14(6-4-13)21-9-8-18-10-12-2-1-7-16(12,11-18)15(19)20;/h3-6,12H,1-2,7-11H2,(H,19,20);1H/t12-,16+;/m0./s1
InChIKeyYVASCLWVQCCBCA-CVHDTDHSSA-N
MW362.32 g/mol
LogP4.04
Rot. Bonds5

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

(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120679931) has the molecular formula C16H21Cl2NO2S and a molecular weight of 362.32 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120679931
Molecular FormulaC16H21Cl2NO2S
Molecular Weight362.32 g/mol
Exact Mass361.07
IUPAC Name(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(CCSc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H20ClNO2S.ClH/c17-13-3-5-14(6-4-13)21-9-8-18-10-12-2-1-7-16(12,11-18)15(19)20;/h3-6,12H,1-2,7-11H2,(H,19,20);1H/t12-,16+;/m0./s1
InChIKeyYVASCLWVQCCBCA-CVHDTDHSSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride 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-(2-benzylsulfanylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045043
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883679
(3aS,6aR)-2-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680378
(3aS,6aR)-2-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681172
(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680654
(3aS,6aR)-2-(3,3-dimethylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045045
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(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,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628672
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120679931) is (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@]12CCC[C@H]1CN(CCSc1ccc(Cl)cc1)C2.
What is the InChIKey of (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is YVASCLWVQCCBCA-CVHDTDHSSA-N. The full InChI is InChI=1S/C16H20ClNO2S.ClH/c17-13-3-5-14(6-4-13)21-9-8-18-10-12-2-1-7-16(12,11-18)15(19)20;/h3-6,12H,1-2,7-11H2,(H,19,20);1H/t12-,16+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 362.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).