4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid

C13H18N2O4S — CID 99603317

IUPAC4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@@H]3C2)cc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-14-8-11(5-12(14)13(16)17)20(18,19)15-6-9-3-2-4-10(9)7-15/h5,8-10H,2-4,6-7H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyHFPVMRAAQUQVCS-NXEZZACHSA-N
MW298.36 g/mol
LogP1.14
Rot. Bonds3

About 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid

4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 99603317) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID99603317
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@@H]3C2)cc1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-14-8-11(5-12(14)13(16)17)20(18,19)15-6-9-3-2-4-10(9)7-15/h5,8-10H,2-4,6-7H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyHFPVMRAAQUQVCS-NXEZZACHSA-N
XLogP1.14
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid with MolForge

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Related Compounds

1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107214986
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
CID 82752043
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 113437784
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63032539
4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107390951
1-methyl-4-[(3R)-3-methylmorpholin-4-yl]sulfonylpyrrole-2-carboxylic acid
CID 93044965

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid (CID 99603317) is 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)N2C[C@H]3CCC[C@@H]3C2)cc1C(=O)O.
What is the InChIKey of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is HFPVMRAAQUQVCS-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14-8-11(5-12(14)13(16)17)20(18,19)15-6-9-3-2-4-10(9)7-15/h5,8-10H,2-4,6-7H2,1H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid?
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 99603317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).