methyl 4-({[(tert-butoxy)carbonyl]amino}methyl)-3-chlorobenzoate

• ChemBase ID: 802896
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cc(cc1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-8-10-6-5-9(7-11(10)15)12(17)19-4/h5-7H,8H2,1-4H3,(H,16,18)
• InChIKey: OQDVUKLHOSHSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(tert-butoxy)carbonyl]amino}methyl)-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-{[(tert-butoxycarbonyl)amino]methyl}-3-chlorobenzoate
• Synonyms: TERT-BUTYL 4-(METHOXYCARBONYL)-2-CHLOROBENZYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.34278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1986332
• LogD (pH = 7.4): 3.198633
• Log P: 3.1986332
• Molar Refractivity: 76.2345 cm^3
• Polarizability: 29.633148 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%