rel-(1R,2S)-2-aminocyclopentane-1-carboxylic acid

• ChemBase ID: 815915
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: [C@@H]1([C@H](CCC1)N)C(=O)O
• Canonical SMILES: N[C@H]1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m1/s1
• InChIKey: JWYOAMOZLZXDER-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-aminocyclopentane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,2S)-2-aminocyclopentane-1-carboxylic acid
• Synonyms: CIS-2-AMINO-1-CYCLOPENTANECARBOXYLIC ACID

Database IDs

• CAS Number: 37910-65-9

CALCULATED PROPERTIES

• Acid pKa: 4.0617466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1675172
• LogD (pH = 7.4): -2.155075
• Log P: -2.155163
• Molar Refractivity: 32.4179 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: 98%