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

C16H19NO5S — CID 120682004

IUPAC(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H19NO5S/c1-23(21,22)13-6-2-4-11(8-13)14(18)17-9-12-5-3-7-16(12,10-17)15(19)20/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyJTKJTQYWTKRGMN-BLLLJJGKSA-N
MW337.40 g/mol
LogP1.42
Rot. Bonds3

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

(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682004) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682004
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H19NO5S/c1-23(21,22)13-6-2-4-11(8-13)14(18)17-9-12-5-3-7-16(12,10-17)15(19)20/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyJTKJTQYWTKRGMN-BLLLJJGKSA-N
XLogP1.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683411
(3aS,6aR)-2-[3-(furan-2-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683754
(3aS,6aR)-2-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682219
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683548
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
(3aS,6aR)-2-(1-benzoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682365

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682004) is (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JTKJTQYWTKRGMN-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-23(21,22)13-6-2-4-11(8-13)14(18)17-9-12-5-3-7-16(12,10-17)15(19)20/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,19,20)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).