2-[1-(propan-2-yl)pyrrolidin-3-yl]acetic acid

• ChemBase ID: 50462
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(CC(=O)O)CC1)C(C)C
• Canonical SMILES: OC(=O)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C9H17NO2/c1-7(2)10-4-3-8(6-10)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: NOJHRCAUUATHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)pyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: (1-isopropylpyrrolidin-3-yl)acetic acid
• Synonyms: 2-(1-Isopropyl-3-pyrrolidinyl)acetic acid

Database IDs

• MDL Number: MFCD13563018
• PubChem SID: 162055225
• PubChem CID: 53408612

CALCULATED PROPERTIES

• Acid pKa: 4.4370794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9014637
• LogD (pH = 7.4): -1.8725376
• Log P: -1.8728887
• Molar Refractivity: 47.4345 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false