1-aminocyclopentane-1,2-dicarboxylic acid

• ChemBase ID: 105302
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: NC1(CCCC1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CCCC1(N)C(=O)O
• InChI: InChI=1S/C7H11NO4/c8-7(6(11)12)3-1-2-4(7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)
• InChIKey: ICCJHMNYUMDWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclopentane-1,2-dicarboxylic acid
• IUPAC Traditional name: 1-aminocyclopentane-1,2-dicarboxylic acid
• Synonyms: (±)-1-AMINOCYCLOPENTANE-cis-1,2-DICARBOXYLIC ACID

Database IDs

• PubChem SID: 162105890
• PubChem CID: 244040

CALCULATED PROPERTIES

• Acid pKa: 2.3413246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9015641
• LogD (pH = 7.4): -4.5989695
• Log P: -2.4800904
• Molar Refractivity: 38.5423 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02159702

A structural analog of (±)-1-Amino-
cyclopentane-cis -1,3-dicarboxylic acid.