2-(pyrrolidin-2-ylmethoxy)acetic acid

• ChemBase ID: 309385
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(O)COCC1NCCC1
• Canonical SMILES: OC(=O)COCC1CCCN1
• InChI: InChI=1S/C7H13NO3/c9-7(10)5-11-4-6-2-1-3-8-6/h6,8H,1-5H2,(H,9,10)
• InChIKey: XKWHMSPACVTMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-ylmethoxy)acetic acid
• IUPAC Traditional name: (pyrrolidin-2-ylmethoxy)acetic acid
• Synonyms: (2-pyrrolidinylmethoxy)acetic acid

Database IDs

• CAS Number: 1330756-21-2
• MDL Number: MFCD19982716

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.775761
• LogD (pH = 7.4): -2.768087
• Log P: -2.7681148
• Molar Refractivity: 39.0327 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 58.56 Å^2