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

• ChemBase ID: 50466
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(CC(CC(=O)O)CC1)CC1OCCC1
• Canonical SMILES: OC(=O)CC1CCN(C1)CC1CCCO1
• InChI: InChI=1S/C11H19NO3/c13-11(14)6-9-3-4-12(7-9)8-10-2-1-5-15-10/h9-10H,1-8H2,(H,13,14)
• InChIKey: MRCMOXJUFPTLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: [1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
• Synonyms: 2-[1-(Tetrahydro-2-furanylmethyl)-3-pyrrolidinyl]-acetic acid

Database IDs

• MDL Number: MFCD13563021
• PubChem SID: 162055229
• PubChem CID: 53408858

CALCULATED PROPERTIES

• Acid pKa: 4.178853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2427733
• LogD (pH = 7.4): -2.2278864
• Log P: -2.2272065
• Molar Refractivity: 56.5218 cm^3
• Polarizability: 22.29071 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false