4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C14H20N2O4S — CID 115559204

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C14H20N2O4S/c1-8-12(14(17)18)15-9(2)13(8)21(19,20)16-6-10-4-3-5-11(10)7-16/h10-11,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyLMHJEYZGPHXYFV-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.75
Rot. Bonds3

About 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 115559204) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID115559204
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C14H20N2O4S/c1-8-12(14(17)18)15-9(2)13(8)21(19,20)16-6-10-4-3-5-11(10)7-16/h10-11,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyLMHJEYZGPHXYFV-UHFFFAOYSA-N
XLogP1.75
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81435905
4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423390
3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 81427909
3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 106313502
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519
4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
CID 99603194
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
4-(cyclopentyloxysulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 83229318
4-[cyclopropyl(2-methylpropyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427123
4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
4-[(2,2-dimethylcyclopentyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81435280

Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 115559204) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is LMHJEYZGPHXYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-8-12(14(17)18)15-9(2)13(8)21(19,20)16-6-10-4-3-5-11(10)7-16/h10-11,15H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 115559204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).