4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C13H20N2O5S — CID 79192393

IUPAC4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)NC2C=CC(C(=O)O)C2)C1
InChIInChI=1S/C13H20N2O5S/c1-21(19,20)15-6-2-3-10(8-15)12(16)14-11-5-4-9(7-11)13(17)18/h4-5,9-11H,2-3,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyIWYNYFDLVMWARZ-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.20
Rot. Bonds4

About 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192393) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192393
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)NC2C=CC(C(=O)O)C2)C1
InChIInChI=1S/C13H20N2O5S/c1-21(19,20)15-6-2-3-10(8-15)12(16)14-11-5-4-9(7-11)13(17)18/h4-5,9-11H,2-3,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyIWYNYFDLVMWARZ-UHFFFAOYSA-N
XLogP-0.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79192393) is 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is CS(=O)(=O)N1CCCC(C(=O)NC2C=CC(C(=O)O)C2)C1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is IWYNYFDLVMWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-21(19,20)15-6-2-3-10(8-15)12(16)14-11-5-4-9(7-11)13(17)18/h4-5,9-11H,2-3,6-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).