2-(1-ethylpyrrolidin-3-yl)acetic acid

• ChemBase ID: 50461
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CC(CC(=O)O)CC1)CC
• Canonical SMILES: CCN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-2-9-4-3-7(6-9)5-8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: JKIDVPKFNXLIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (1-ethylpyrrolidin-3-yl)acetic acid
• Synonyms: 2-(1-Ethyl-3-pyrrolidinyl)acetic acid

Database IDs

• MDL Number: MFCD13563017
• PubChem SID: 162055224
• PubChem CID: 53408607

CALCULATED PROPERTIES

• Acid pKa: 4.3800783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3142238
• LogD (pH = 7.4): -2.2891161
• Log P: -2.28917
• Molar Refractivity: 43.0157 cm^3
• Polarizability: 16.785397 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