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

C16H21NO4S — CID 120679523

IUPAC(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4S/c1-11-5-6-12(2)14(8-11)22(20,21)17-9-13-4-3-7-16(13,10-17)15(18)19/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,19)/t13-,16+/m0/s1
InChIKeyLRXBLRYINZSROI-XJKSGUPXSA-N
MW323.41 g/mol
LogP2.18
Rot. Bonds3

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

(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679523) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679523
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4S/c1-11-5-6-12(2)14(8-11)22(20,21)17-9-13-4-3-7-16(13,10-17)15(18)19/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,19)/t13-,16+/m0/s1
InChIKeyLRXBLRYINZSROI-XJKSGUPXSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-2-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070881
(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679415
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095074
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[(2-amino-5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679605
(3aS,6aR)-2-(2,6-dichloro-4-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070790
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679523) is (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(C)c(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is LRXBLRYINZSROI-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-5-6-12(2)14(8-11)22(20,21)17-9-13-4-3-7-16(13,10-17)15(18)19/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,19)/t13-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).