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

• ChemBase ID: 288741
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: O=C(N1C[C@@H](Oc2ccccc2[N+](=O)[O-])CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CC[C@@H](C1)Oc1ccccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-8-11(10-16)21-13-7-5-4-6-12(13)17(19)20/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
• InChIKey: MMTLDQWOGUSHKN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1233860-27-9
• PubChem SID: 180674272
• PubChem CID: 53255737

CALCULATED PROPERTIES

• Molar Refractivity: 79.1278 cm^3
• Polarizability: 30.686693 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6225502
• LogD (pH = 7.4): 2.6225502
• Log P: 2.6225502

PROPERTIES

Product Information

• Purity: 95+%