benzyl N-[(2S)-1-(5-bromopyridin-3-yl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 802508
• Molecular Formular: C16H15BrN2O3
• Molecular Mass: 363.2059
• Monoisotopic Mass: 362.02660435
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1cncc(c1)Br)C
• Canonical SMILES: O=C(N[C@H](C(=O)c1cncc(c1)Br)C)OCc1ccccc1
• InChI: InChI=1S/C16H15BrN2O3/c1-11(15(20)13-7-14(17)9-18-8-13)19-16(21)22-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
• InChIKey: JMLBNONUDRNRIA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-(5-bromopyridin-3-yl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-(5-bromopyridin-3-yl)-1-oxopropan-2-yl]carbamate
• Synonyms: BENZYL [(1S)-2-(5-BROMOPYRIDIN-3-YL)-1-METHYL-2-OXOETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.386391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8890724
• LogD (pH = 7.4): 2.889213
• Log P: 2.8892188
• Molar Refractivity: 85.4603 cm^3
• Polarizability: 33.00716 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%