rel-(1R,3S)-3-aminocyclopentane-1-carboxylic acid

• ChemBase ID: 796277
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: [C@@H]1(C[C@H](CC1)N)C(=O)O
• Canonical SMILES: N[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m1/s1
• InChIKey: MLLSSTJTARJLHK-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,3S)-3-aminocyclopentane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,3S)-3-aminocyclopentane-1-carboxylic acid
• Synonyms: cis-3-AMinocyclopentanecarboxylic acid

Database IDs

• CAS Number: 49805-32-5

CALCULATED PROPERTIES

• Acid pKa: 4.371632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3362563
• LogD (pH = 7.4): -2.311226
• Log P: -2.311519
• Molar Refractivity: 32.5719 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%