tert-butyl 4-[(2E)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobut-2-en-1-yl]piperidine-1-carboxylate

• ChemBase ID: 294058
• Molecular Formular: C23H32N2O6
• Molecular Mass: 432.50998
• Monoisotopic Mass: 432.22603675
• SMILES: O=C(/C(=C\CC1CCN(C(=O)OC(C)(C)C)CC1)/NC(=O)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)/C(=C\CC1CCN(CC1)C(=O)OC(C)(C)C)/NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H32N2O6/c1-23(2,3)31-22(28)25-14-12-17(13-15-25)10-11-19(20(26)29-4)24-21(27)30-16-18-8-6-5-7-9-18/h5-9,11,17H,10,12-16H2,1-4H3,(H,24,27)/b19-11+
• InChIKey: SCHCJHPSZPXPGN-YBFXNURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2E)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobut-2-en-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2E)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobut-2-en-1-yl]piperidine-1-carboxylate
• Synonyms: 1-N-Boc-4-(3-Cbz-amino-3-methoxycarbonylallyl)piperidine

Database IDs

• CAS Number: 890849-78-2
• PubChem SID: 180679589
• PubChem CID: 27281785

CALCULATED PROPERTIES

• Acid pKa: 11.33937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6249866
• LogD (pH = 7.4): 3.624943
• Log P: 3.6249871
• Molar Refractivity: 117.0148 cm^3
• Polarizability: 45.26482 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%