4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

C13H22N2O3 — CID 79215965

IUPAC4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)C(C)N(C)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-8(2)9(3)15(4)13(18)14-11-6-5-10(7-11)12(16)17/h5-6,8-11H,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHBXYSIAUSSMDSK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.70
Rot. Bonds4

About 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79215965) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79215965
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)C(C)N(C)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-8(2)9(3)15(4)13(18)14-11-6-5-10(7-11)12(16)17/h5-6,8-11H,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHBXYSIAUSSMDSK-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79215965) is 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is CC(C)C(C)N(C)C(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is HBXYSIAUSSMDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(2)9(3)15(4)13(18)14-11-6-5-10(7-11)12(16)17/h5-6,8-11H,7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).