tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate

• ChemBase ID: 278596
• Molecular Formular: C16H23FN2O3
• Molecular Mass: 310.3638232
• Monoisotopic Mass: 310.16927083
• SMILES: C(=O)(NCC(=O)NC(c1ccc(cc1)F)CC)OC(C)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O3/c1-5-13(11-6-8-12(17)9-7-11)19-14(20)10-18-15(21)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: IIFVYKFVFDAQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate
• Synonyms: tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate

Database IDs

• MDL Number: MFCD20233482
• PubChem SID: 164334506
• PubChem CID: 54594931

CALCULATED PROPERTIES

• Acid pKa: 12.941845
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5676277
• LogD (pH = 7.4): 2.5676267
• Log P: 2.5676277
• Molar Refractivity: 81.3671 cm^3
• Polarizability: 31.55453 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%