tert-butyl (3S)-3-[(1S)-1-hydroxy-3-methylbutyl]pyrrolidine-1-carboxylate

• ChemBase ID: 289073
• Molecular Formular: C14H27NO3
• Molecular Mass: 257.36908
• Monoisotopic Mass: 257.19909373
• SMILES: O=C(N1C[C@@H]([C@@H](O)CC(C)C)CC1)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H]([C@H]1CCN(C1)C(=O)OC(C)(C)C)O)C
• InChI: InChI=1S/C14H27NO3/c1-10(2)8-12(16)11-6-7-15(9-11)13(17)18-14(3,4)5/h10-12,16H,6-9H2,1-5H3/t11-,12-/m0/s1
• InChIKey: MQRNOQSTKGOKHN-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(1S)-1-hydroxy-3-methylbutyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(1S)-1-hydroxy-3-methylbutyl]pyrrolidine-1-carboxylate
• Synonyms: (S)-tert-Butyl 3-((S)-1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1251570-88-3
• MDL Number: MFCD21608642
• PubChem SID: 180674604
• PubChem CID: 57347268

CALCULATED PROPERTIES

• Acid pKa: 14.89982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1366482
• LogD (pH = 7.4): 2.1366482
• Log P: 2.1366482
• Molar Refractivity: 71.6234 cm^3
• Polarizability: 28.313904 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%