1-(propan-2-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 57559
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1N(C(CC1)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)C1CCCN1C(C)C
• InChI: InChI=1S/C8H15NO2/c1-6(2)9-5-3-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
• InChIKey: CKPAOPWAVKSUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-isopropylpyrrolidine-2-carboxylic acid
• Synonyms: 1-Isopropylproline

Database IDs

• CAS Number: 342793-00-4
• MDL Number: MFCD11053661
• PubChem SID: 162062322
• PubChem CID: 23320078

CALCULATED PROPERTIES

• Acid pKa: 1.9219801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6715406
• LogD (pH = 7.4): -1.6715615
• Log P: -1.6714786
• Molar Refractivity: 42.5264 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false