tert-butyl N-[(1S)-1-[(methoxymethyl)carbamoyl]-3-methylbutyl]carbamate

• ChemBase ID: 287105
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: O=C(OC(C)(C)C)N[C@@H](CC(C)C)C(=O)NCOC
• Canonical SMILES: COCNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C13H26N2O4/c1-9(2)7-10(11(16)14-8-18-6)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,14,16)(H,15,17)/t10-/m0/s1
• InChIKey: QITBKOUSMJIKRJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[(methoxymethyl)carbamoyl]-3-methylbutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(methoxymethylcarbamoyl)-3-methylbutyl]carbamate
• Synonyms: (S)-tert-Butyl (1-((methoxymethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate

Database IDs

• CAS Number: 87694-50-6
• PubChem SID: 180672636
• PubChem CID: 54230247

CALCULATED PROPERTIES

• Acid pKa: 12.400385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6473551
• LogD (pH = 7.4): 1.6473513
• Log P: 1.6473551
• Molar Refractivity: 71.6158 cm^3
• Polarizability: 28.524864 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%