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

C14H24N2O4S — CID 104985893

IUPAC2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O4S/c17-14(18)13-12-7-5-6-11(12)10-16(13)21(19,20)15-8-3-1-2-4-9-15/h11-13H,1-10H2,(H,17,18)
InChIKeyQWLMAILWRCCAKB-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.29
Rot. Bonds3

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

2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 104985893) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID104985893
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O4S/c17-14(18)13-12-7-5-6-11(12)10-16(13)21(19,20)15-8-3-1-2-4-9-15/h11-13H,1-10H2,(H,17,18)
InChIKeyQWLMAILWRCCAKB-UHFFFAOYSA-N
XLogP1.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937258
2-butylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985862
2-(azocane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889873
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-[(5-bromo-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985857
2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985871
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]piperidine-2-carboxylic acid
CID 60858778
1-[4-(hydroxymethyl)piperidin-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 60858592
phenyl-[(2S)-1-piperidin-1-ylsulfonylpyrrolidin-2-yl]methanone
CID 126824892
2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891590
(2S)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 28784096

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 104985893) is 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QWLMAILWRCCAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c17-14(18)13-12-7-5-6-11(12)10-16(13)21(19,20)15-8-3-1-2-4-9-15/h11-13H,1-10H2,(H,17,18).
What are the key properties of 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 316.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 104985893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).