tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate

• ChemBase ID: 43220
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(N(C(=O)OC(C)(C)C)CCC1)C(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(N1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-8-11-18(19)14(15(20)22-4)13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12H2,1-4H3
• InChIKey: YOJFXLIKLDTSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate
• Synonyms: tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1-pyrazolidinecarboxylate; tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)pyrazolidine-1-carboxylate; Methyl phenyl(pyrazolidin-1-yl)acetate, N2-BOC protected

Database IDs

• CAS Number: 952183-21-0
• MDL Number: MFCD09817430
• PubChem SID: 162047983
• PubChem CID: 24213789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1846738
• LogD (pH = 7.4): 2.1846745
• Log P: 2.1846745
• Molar Refractivity: 85.9932 cm^3
• Polarizability: 33.960922 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%