tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 797512
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(O)[C@H]1N(CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: BFFLLBPMZCIGRM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-(-)-1-Boc-2-pyrrolidinemethanol

Database IDs

• CAS Number: 69610-40-8

CALCULATED PROPERTIES

• Acid pKa: 15.09024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• Molar Refractivity: 53.192 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: 97%