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

C17H22N2O5S — CID 122095074

IUPAC(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H22N2O5S/c1-11-5-6-13(14(8-11)25(2,23)24)18-16(22)19-9-12-4-3-7-17(12,10-19)15(20)21/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,20,21)/t12-,17+/m0/s1
InChIKeyKKUOPUPSQJJORS-YVEFUNNKSA-N
MW366.44 g/mol
LogP2.12
Rot. Bonds3

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

(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122095074) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122095074
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H22N2O5S/c1-11-5-6-13(14(8-11)25(2,23)24)18-16(22)19-9-12-4-3-7-17(12,10-19)15(20)21/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,20,21)/t12-,17+/m0/s1
InChIKeyKKUOPUPSQJJORS-YVEFUNNKSA-N
XLogP2.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122095072
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077443
(3aS,6aR)-2-[[2-methyl-5-(methylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075534
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122095074) is (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(S(C)(=O)=O)c1.
What is the InChIKey of (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KKUOPUPSQJJORS-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11-5-6-13(14(8-11)25(2,23)24)18-16(22)19-9-12-4-3-7-17(12,10-19)15(20)21/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,20,21)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122095074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).