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

C12H16N2O4S2 — CID 120679506

IUPAC(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)s1
InChIInChI=1S/C12H16N2O4S2/c1-8-13-5-10(19-8)20(17,18)14-6-9-3-2-4-12(9,7-14)11(15)16/h5,9H,2-4,6-7H2,1H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyNZVXBMHLVMXZRW-JOYOIKCWSA-N
MW316.40 g/mol
LogP1.33
Rot. Bonds3

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

(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679506) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679506
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)s1
InChIInChI=1S/C12H16N2O4S2/c1-8-13-5-10(19-8)20(17,18)14-6-9-3-2-4-12(9,7-14)11(15)16/h5,9H,2-4,6-7H2,1H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyNZVXBMHLVMXZRW-JOYOIKCWSA-N
XLogP1.33
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-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-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-(3-bromo-2-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679610
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-[(2-amino-5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679605
(3R,4S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-3,4-diol
CID 104600170
(3aS,6aR)-2-(3-chlorothiophen-2-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070931
(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 103862581
5-(3-chloropyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103415890
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982941
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679506) is (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ncc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)s1.
What is the InChIKey of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NZVXBMHLVMXZRW-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-8-13-5-10(19-8)20(17,18)14-6-9-3-2-4-12(9,7-14)11(15)16/h5,9H,2-4,6-7H2,1H3,(H,15,16)/t9-,12+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).