2-(aminomethyl)-3-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 286550
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C(=O)O)C(C(CC1)C)CN
• Canonical SMILES: NCC1C(C)CCC1C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-5-2-3-6(8(10)11)7(5)4-9/h5-7H,2-4,9H2,1H3,(H,10,11)
• InChIKey: YDGNDSXQTALTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-methylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2-(aminomethyl)-3-methylcyclopentane-1-carboxylic acid
• Synonyms: 2-(aminomethyl)-3-methylcyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21602836
• PubChem SID: 180672081
• PubChem CID: 73994892

CALCULATED PROPERTIES

• Acid pKa: 4.527958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7446269
• LogD (pH = 7.4): -1.7095057
• Log P: -1.7098566
• Molar Refractivity: 41.8513 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.319

Product Information

• Purity: 95%