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

• ChemBase ID: 45167
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(N(C(=O)OC(C)(C)C)CCC1)C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-10-4-9-17(18)13(19)11-5-7-12(16)8-6-11/h5-8H,4,9-10,16H2,1-3H3
• InChIKey: HKEXFOTVSFZFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193069
• PubChem SID: 162049930
• PubChem CID: 45588423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4128263
• LogD (pH = 7.4): 1.4145268
• Log P: 1.4145485
• Molar Refractivity: 80.8217 cm^3
• Polarizability: 30.233255 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 140 °C; 137-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%