9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate

• ChemBase ID: 92587
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N1(CCN(CC1)C(=O)CC=C)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: C=CCC(=O)N1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H24N2O3/c1-2-7-22(26)24-12-14-25(15-13-24)23(27)28-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21H,1,7,12-16H2
• InChIKey: WRSRYPVHNSMIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate
• Synonyms: 9H-fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate; 9H-Fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate; 4-(1-But-3-enoyl)piperazine, N1-FMOC protected 97%

Database IDs

• CAS Number: 876728-43-7
• MDL Number: MFCD08271967
• PubChem SID: 162079285
• PubChem CID: 18525938

CALCULATED PROPERTIES

• Acid pKa: 17.404562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.137376
• LogD (pH = 7.4): 3.137376
• Log P: 3.137376
• Molar Refractivity: 108.4886 cm^3
• Polarizability: 42.945656 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104.5-107°C

Product Information

• Purity: 97%