tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 813267
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N1(C[C@H](CC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: HKIGXXRMJFUUKV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-TERT-BUTYL 3-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 199174-24-8

CALCULATED PROPERTIES

• Acid pKa: 15.428293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46596298
• LogD (pH = 7.4): 0.46596298
• Log P: 0.46596298
• Molar Refractivity: 53.531 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%