tert-butyl 2-[(7S)-5-amino-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetate

• ChemBase ID: 259311
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1CC(C2)N)CC(=O)OC(C)(C)C)cccc3
• Canonical SMILES: NC1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)OC(C)(C)C)cccc1
• InChI: InChI=1S/C18H23N3O4/c1-18(2,3)25-15(22)10-21-13-7-5-4-6-12(13)16(23)20-9-11(19)8-14(20)17(21)24/h4-7,11,14H,8-10,19H2,1-3H3/t11?,14-/m0/s1
• InChIKey: RSPUMWOZWYWSKE-IAXJKZSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(7S)-5-amino-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(7S)-5-amino-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetate
• Synonyms: tert-butyl [(11aS)-2-amino-5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]acetate

Database IDs

• MDL Number: MFCD09934964
• PubChem SID: 164315221
• PubChem CID: 24696318

CALCULATED PROPERTIES

• Acid pKa: 14.13491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8242838
• LogD (pH = 7.4): -1.622214
• Log P: 0.11535506
• Molar Refractivity: 91.2706 cm^3
• Polarizability: 35.48948 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 125°C
• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%