tert-butyl (2S)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate

• ChemBase ID: 198873
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: n12c([C@H]3CN(C(=O)[C@H]4N(C(=O)OC(C)(C)C)CCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-9-5-7-17(23)19(26)22-11-14-10-15(13-22)16-6-4-8-18(25)24(16)12-14/h4,6,8,14-15,17H,5,7,9-13H2,1-3H3/t14-,15+,17-/m0/s1
• InChIKey: ZUPBTORDTSZOQB-UXLLHSPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164254783
• PubChem CID: 7004393

CALCULATED PROPERTIES

• Acid pKa: 18.93209
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.739486
• LogD (pH = 7.4): 0.73948604
• Log P: 0.73948604
• Molar Refractivity: 106.9099 cm^3
• Polarizability: 40.36742 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds