tert-butyl N-[3-hydroxy-1-(oxan-4-yl)propyl]carbamate

• ChemBase ID: 812205
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: N(C(=O)OC(C)(C)C)C(CCO)C1CCOCC1
• Canonical SMILES: OCCC(C1CCOCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11(4-7-15)10-5-8-17-9-6-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)
• InChIKey: KLRJAUSZWGMBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-hydroxy-1-(oxan-4-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-hydroxy-1-(oxan-4-yl)propyl]carbamate
• Synonyms: TERT-BUTYL [3-HYDROXY-1-(TETRAHYDRO-2H-PYRAN-4-YL)PROPYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 14.95138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7180502
• LogD (pH = 7.4): 0.7180502
• Log P: 0.7180502
• Molar Refractivity: 68.9132 cm^3
• Polarizability: 27.196316 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%