tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 796026
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(C[C@H](CC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• Synonyms: (S)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate; (S)-1-N-Boc-3-Hydroxypyrrolidine

Database IDs

• CAS Number: 101469-92-5

CALCULATED PROPERTIES

• Acid pKa: 14.823066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34841445
• LogD (pH = 7.4): 0.34841442
• Log P: 0.34841445
• Molar Refractivity: 48.5474 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%