tert-butyl 3-hydroxy-4-methylidenepiperidine-1-carboxylate

• ChemBase ID: 69109
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(CC(C(=C)CC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: C=C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-8-5-6-12(7-9(8)13)10(14)15-11(2,3)4/h9,13H,1,5-7H2,2-4H3
• InChIKey: IMRNHROGUGVTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-4-methylidenepiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-4-methylidenepiperidine-1-carboxylate
• Synonyms: 1-Boc-3-Hydroxy-4-methylenepiperidine

Database IDs

• CAS Number: 159635-22-0
• MDL Number: MFCD15474939
• PubChem SID: 162034838
• PubChem CID: 10584700

CALCULATED PROPERTIES

• Acid pKa: 14.236205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96105784
• LogD (pH = 7.4): 0.9610578
• Log P: 0.96105784
• Molar Refractivity: 57.3641 cm^3
• Polarizability: 22.559795 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%