tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate

• ChemBase ID: 799242
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: N1(CC(CC1)Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-8-13(10-16)21-12-6-4-11(5-7-12)17(19)20/h4-7,13H,8-10H2,1-3H3
• InChIKey: SGQPXIZHVCLLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
• Synonyms: 3-(4-Nitro-phenoxy)-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 405887-36-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6225502
• LogD (pH = 7.4): 2.6225502
• Log P: 2.6225502
• Molar Refractivity: 79.1278 cm^3
• Polarizability: 30.683287 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%