tert-butyl 2-(4-nitrobenzoyl)pyrazolidine-1-carboxylate

• ChemBase ID: 44645
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: c1(ccc(cc1)C(=O)N1CCCN1C(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCCN1C(=O)c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H19N3O5/c1-15(2,3)23-14(20)17-10-4-9-16(17)13(19)11-5-7-12(8-6-11)18(21)22/h5-8H,4,9-10H2,1-3H3
• InChIKey: CHCGPJMKOXMMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-nitrobenzoyl)pyrazolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(4-nitrobenzoyl)pyrazolidine-1-carboxylate
• Synonyms: tert-Butyl 2-(4-nitrobenzoyl)-1-pyrazolidinecarboxylate

Database IDs

• MDL Number: MFCD11841038
• PubChem SID: 162049408
• PubChem CID: 36995576

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1834586
• LogD (pH = 7.4): 2.1834586
• Log P: 2.1834586
• Molar Refractivity: 83.446 cm^3
• Polarizability: 31.043139 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%