tert-butyl (3S)-3-(2-fluoro-6-nitrophenoxy)pyrrolidine-1-carboxylate

• ChemBase ID: 288742
• Molecular Formular: C15H19FN2O5
• Molecular Mass: 326.3201632
• Monoisotopic Mass: 326.12779994
• SMILES: O=C(N1C[C@@H](Oc2c([N+](=O)[O-])cccc2F)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CC[C@@H](C1)Oc1c(F)cccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-8-7-10(9-17)22-13-11(16)5-4-6-12(13)18(20)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
• InChIKey: MHOIEGRSORTDPW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(2-fluoro-6-nitrophenoxy)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(2-fluoro-6-nitrophenoxy)pyrrolidine-1-carboxylate
• Synonyms: (S)-tert-Butyl 3-(2-fluoro-6-nitrophenoxy)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1233860-33-7
• PubChem SID: 180674273
• PubChem CID: 53255746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.765252
• LogD (pH = 7.4): 2.765252
• Log P: 2.765252
• Molar Refractivity: 79.3442 cm^3
• Polarizability: 30.453665 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%