methyl 3-[3-nitro-4-(piperidin-1-yl)phenyl]prop-2-enoate

• ChemBase ID: 84716
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)OC)N1CCCCC1)[O-]
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C15H18N2O4/c1-21-15(18)8-6-12-5-7-13(14(11-12)17(19)20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3
• InChIKey: RFFDBKLGIPRZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-nitro-4-(piperidin-1-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[3-nitro-4-(piperidin-1-yl)phenyl]prop-2-enoate
• Synonyms: methyl 3-(3-nitro-4-piperidinophenyl)acrylate

Database IDs

• MDL Number: MFCD01312987
• PubChem SID: 162071832
• PubChem CID: 5712097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4136555
• LogD (pH = 7.4): 3.4137073
• Log P: 3.4137077
• Molar Refractivity: 81.7243 cm^3
• Polarizability: 29.795229 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true