tert-butyl N-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

• ChemBase ID: 118848
• Molecular Formular: C12H23NO5
• Molecular Mass: 261.31472
• Monoisotopic Mass: 261.15762284
• SMILES: C(=O)(NC1(COC(OC1)(C)C)CO)OC(C)(C)C
• Canonical SMILES: OCC1(COC(OC1)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO5/c1-10(2,3)18-9(15)13-12(6-14)7-16-11(4,5)17-8-12/h14H,6-8H2,1-5H3,(H,13,15)
• InChIKey: UIDPKGWXTKYSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• Synonyms: tert-butyl [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

Database IDs

• MDL Number: MFCD14584933
• PubChem SID: 162103180
• PubChem CID: 45497366

CALCULATED PROPERTIES

• Acid pKa: 13.483327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4822929
• LogD (pH = 7.4): 0.48229256
• Log P: 0.4822929
• Molar Refractivity: 65.4355 cm^3
• Polarizability: 26.101229 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.499

Product Information

• Purity: 95+%