4-methoxypyrrolidine-2-carboxylic acid

• ChemBase ID: 255018
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: N1C(C(=O)O)CC(C1)OC
• Canonical SMILES: COC1CNC(C1)C(=O)O
• InChI: InChI=1S/C6H11NO3/c1-10-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)
• InChIKey: RNXKXUOGQKYKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-methoxypyrrolidine-2-carboxylic acid
• Synonyms: 4-methoxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19596805
• PubChem SID: 164310928
• PubChem CID: 12849450

CALCULATED PROPERTIES

• Acid pKa: 1.781611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0732167
• LogD (pH = 7.4): -3.073439
• Log P: -3.0731776
• Molar Refractivity: 34.1334 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.247

Product Information

• Purity: 95%