3-methylpentan-3-yl carbamate

• ChemBase ID: 130284
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: O=C(OC(C)(CC)CC)N
• Canonical SMILES: CCC(OC(=O)N)(CC)C
• InChI: InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)
• InChIKey: SLWGJZPKHAXZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentan-3-yl carbamate
• IUPAC Traditional name: 3-methyl-3-pentanol carbamate
• Synonyms: Emylcamate

Database IDs

• CAS Number: 78-28-4
• PubChem SID: 162224563
• PubChem CID: 6526
• ATC CODE: N05BC03
• Chemspider ID: 6278
• KEGG ID: D07317
• Unique Ingredient Identifier: KCJ747D3R4
• Wikipedia Title: Emylcamate

CALCULATED PROPERTIES

• Acid pKa: 15.928084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6880072
• LogD (pH = 7.4): 1.6880072
• Log P: 1.6880072
• Molar Refractivity: 38.9431 cm^3
• Polarizability: 15.537319 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true