tert-butyl (3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)piperidine-1-carboxylate

• ChemBase ID: 294711
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](O)C1)c1ccc(O)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@@H]1c1ccc(cc1)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-8-13(14(19)10-17)11-4-6-12(18)7-5-11/h4-7,13-14,18-19H,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: AJASTZDEVUUDKP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-hydroxy-4-(4-hydroxyphenyl)piperidine-1-carboxylate
• Synonyms: (3S,4S)-tert-Butyl 3-hydroxy-4-(4-hydroxyphenyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 257938-67-3
• MDL Number: MFCD09839435
• PubChem SID: 180680242
• PubChem CID: 11483231

CALCULATED PROPERTIES

• Acid pKa: 9.49986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0609455
• LogD (pH = 7.4): 2.0575714
• Log P: 2.0609887
• Molar Refractivity: 79.7395 cm^3
• Polarizability: 31.153046 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%