tert-butyl 4-{3-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl}piperazine-1-carboxylate

• ChemBase ID: 804076
• Molecular Formular: C20H28N4O7
• Molecular Mass: 436.45892
• Monoisotopic Mass: 436.19579926
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1cc(c(cc1)[N+](=O)[O-])C(=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)c1cc(ccc1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28N4O7/c1-5-30-17(25)13-21-18(26)15-12-14(6-7-16(15)24(28)29)22-8-10-23(11-9-22)19(27)31-20(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,26)
• InChIKey: UZGYJKMJMWQKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{3-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{3-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl}piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(3-(ETHOXYCARBONYLMETHYLCARBAMOYL)-4-NITROPHENYL)PIPERAZINE

Database IDs

• CAS Number: 959246-47-0

CALCULATED PROPERTIES

• Acid pKa: 12.481333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8235402
• LogD (pH = 7.4): 1.8235371
• Log P: 1.8235402
• Molar Refractivity: 112.135 cm^3
• Polarizability: 42.21612 Å^3
• Polar Surface Area: 131.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%