methyl (2S)-1-(5-nitropyridin-2-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 43642
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1(cnc(cc1)N1[C@@H](CCC1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c1-18-11(15)9-3-2-6-13(9)10-5-4-8(7-12-10)14(16)17/h4-5,7,9H,2-3,6H2,1H3/t9-/m0/s1
• InChIKey: NDZYRKDQBWLBHP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(5-nitropyridin-2-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(5-nitropyridin-2-yl)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S)-1-(5-nitro-2-pyridinyl)tetrahydro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 122092-22-2
• MDL Number: MFCD08689691
• PubChem SID: 162048405
• PubChem CID: 18526130

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6396898
• LogD (pH = 7.4): 1.63969
• Log P: 1.63969
• Molar Refractivity: 64.1079 cm^3
• Polarizability: 23.632078 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 88 °C; 87-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%