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

C13H19N3O4S — CID 104985871

IUPAC2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CC3CCCC3C2C(=O)O)c1
InChIInChI=1S/C13H19N3O4S/c1-2-15-7-11(14-8-15)21(19,20)16-6-9-4-3-5-10(9)12(16)13(17)18/h7-10,12H,2-6H2,1H3,(H,17,18)
InChIKeyVTSKCGFHEPVDAB-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.78
Rot. Bonds4

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

2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 104985871) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID104985871
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CC3CCCC3C2C(=O)O)c1
InChIInChI=1S/C13H19N3O4S/c1-2-15-7-11(14-8-15)21(19,20)16-6-9-4-3-5-10(9)12(16)13(17)18/h7-10,12H,2-6H2,1H3,(H,17,18)
InChIKeyVTSKCGFHEPVDAB-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 79373542
1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
CID 79373104
4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylic acid
CID 79372670
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422076
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-2-amine
CID 79372688
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 79373473
ethyl 1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 79372705
2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985857
[1-(1-ethylimidazol-4-yl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582073
[1-(1-ethylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 79372612
1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonitrile
CID 79373816
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 104985871) is 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCn1cnc(S(=O)(=O)N2CC3CCCC3C2C(=O)O)c1.
What is the InChIKey of 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is VTSKCGFHEPVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-15-7-11(14-8-15)21(19,20)16-6-9-4-3-5-10(9)12(16)13(17)18/h7-10,12H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 104985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).