4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid

C10H15NO5S — CID 79208890

IUPAC4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C10H15NO5S/c1-17(15,16)5-4-9(12)11-8-3-2-7(6-8)10(13)14/h2-3,7-8H,4-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyBAFOJIGSOLGCTL-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.43
Rot. Bonds5

About 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid

4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79208890) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79208890
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C10H15NO5S/c1-17(15,16)5-4-9(12)11-8-3-2-7(6-8)10(13)14/h2-3,7-8H,4-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyBAFOJIGSOLGCTL-UHFFFAOYSA-N
XLogP-0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.43
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-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79208890) is 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid is CS(=O)(=O)CCC(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is BAFOJIGSOLGCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-17(15,16)5-4-9(12)11-8-3-2-7(6-8)10(13)14/h2-3,7-8H,4-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79208890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).