(3S)-3-aminopyrrolidine-3-carboxylic acid

• ChemBase ID: 279456
• Molecular Formular: C5H10N2O2
• Molecular Mass: 130.1451
• Monoisotopic Mass: 130.07422757
• SMILES: [C@@]1(C(=O)O)(N)CCNC1
• Canonical SMILES: OC(=O)[C@@]1(N)CNCC1
• InChI: InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m0/s1
• InChIKey: DWAKXSZUASEUHH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-3-aminopyrrolidine-3-carboxylic acid
• Synonyms: (3S)-3-aminopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09971714
• PubChem SID: 164335366
• PubChem CID: 11029875

CALCULATED PROPERTIES

• Acid pKa: 1.6936268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.012575
• LogD (pH = 7.4): -3.8791716
• Log P: -3.8119276
• Molar Refractivity: 31.3342 cm^3
• Polarizability: 12.82288 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.773

Product Information

• Purity: 95%