2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid

C13H20N2O3 — CID 82762408

IUPAC2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)C1C=CC(N)C1
InChIInChI=1S/C13H20N2O3/c1-13(12(17)18)6-2-3-10(13)15-11(16)8-4-5-9(14)7-8/h4-5,8-10H,2-3,6-7,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyWOPFOEKLJSFTGB-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.65
Rot. Bonds3

About 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82762408) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82762408
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)C1C=CC(N)C1
InChIInChI=1S/C13H20N2O3/c1-13(12(17)18)6-2-3-10(13)15-11(16)8-4-5-9(14)7-8/h4-5,8-10H,2-3,6-7,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyWOPFOEKLJSFTGB-UHFFFAOYSA-N
XLogP0.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid (CID 82762408) is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)C1C=CC(N)C1.
What is the InChIKey of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is WOPFOEKLJSFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(12(17)18)6-2-3-10(13)15-11(16)8-4-5-9(14)7-8/h4-5,8-10H,2-3,6-7,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82762408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).