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

C17H21NO3S — CID 120683765

IUPAC(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCSc1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21NO3S/c19-15(8-10-22-14-6-2-1-3-7-14)18-11-13-5-4-9-17(13,12-18)16(20)21/h1-3,6-7,13H,4-5,8-12H2,(H,20,21)/t13-,17+/m0/s1
InChIKeyFLQJELQTBDSKKU-SUMWQHHRSA-N
MW319.43 g/mol
LogP2.88
Rot. Bonds5

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

(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683765) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683765
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCSc1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21NO3S/c19-15(8-10-22-14-6-2-1-3-7-14)18-11-13-5-4-9-17(13,12-18)16(20)21/h1-3,6-7,13H,4-5,8-12H2,(H,20,21)/t13-,17+/m0/s1
InChIKeyFLQJELQTBDSKKU-SUMWQHHRSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-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-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
(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-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679931
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682459
(3aS,6aR)-2-[3-(cyclopropylmethoxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682096
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683765) is (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCSc1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FLQJELQTBDSKKU-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-15(8-10-22-14-6-2-1-3-7-14)18-11-13-5-4-9-17(13,12-18)16(20)21/h1-3,6-7,13H,4-5,8-12H2,(H,20,21)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).