tert-butyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate

• ChemBase ID: 292595
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(O)C1
• Canonical SMILES: O=C(N1CCC(C1)(C)O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-9(2,3)14-8(12)11-6-5-10(4,13)7-11/h13H,5-7H2,1-4H3
• InChIKey: FXYJNVGRFDRSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-hydroxy-3-methylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 412278-02-5
• PubChem SID: 180678126
• PubChem CID: 22951485

CALCULATED PROPERTIES

• Acid pKa: 14.623825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6289911
• LogD (pH = 7.4): 0.62899107
• Log P: 0.6289911
• Molar Refractivity: 53.1856 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%