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

C13H22N2O3 — CID 79216040

IUPAC4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCCC(CC)N(C)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-4-11(5-2)15(3)13(18)14-10-7-6-9(8-10)12(16)17/h6-7,9-11H,4-5,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySCEKGYHWNMBIKC-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.85
Rot. Bonds5

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

4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216040) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216040
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCCC(CC)N(C)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H22N2O3/c1-4-11(5-2)15(3)13(18)14-10-7-6-9(8-10)12(16)17/h6-7,9-11H,4-5,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySCEKGYHWNMBIKC-UHFFFAOYSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79216040) is 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is CCC(CC)N(C)C(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is SCEKGYHWNMBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-11(5-2)15(3)13(18)14-10-7-6-9(8-10)12(16)17/h6-7,9-11H,4-5,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).