benzyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate

• ChemBase ID: 292596
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: CC1(O)CCN(C1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)(C)O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO3/c1-13(16)7-8-14(10-13)12(15)17-9-11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3
• InChIKey: NNPKZONNGQHEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate
• Synonyms: Benzyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1262409-80-2
• MDL Number: MFCD13191768
• PubChem SID: 180678127
• PubChem CID: 70701024

CALCULATED PROPERTIES

• Acid pKa: 14.623825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2995046
• LogD (pH = 7.4): 1.2995045
• Log P: 1.2995046
• Molar Refractivity: 63.9926 cm^3
• Polarizability: 25.013958 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%