methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate

C13H16FNO4 — CID 126653282

IUPACmethyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1F
InChIInChI=1S/C13H16FNO4/c1-8-4-5-10(12(14)6-8)11(7-15(17)18)9(2)13(16)19-3/h4-6,9,11H,7H2,1-3H3/t9?,11-/m1/s1
InChIKeyRBOFOUYGBKBGIG-HCCKASOXSA-N
MW269.27 g/mol
LogP2.30
Rot. Bonds5

About methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate

methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate (PubChem CID 126653282) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
PubChem CID126653282
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Namemethyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1F
InChIInChI=1S/C13H16FNO4/c1-8-4-5-10(12(14)6-8)11(7-15(17)18)9(2)13(16)19-3/h4-6,9,11H,7H2,1-3H3/t9?,11-/m1/s1
InChIKeyRBOFOUYGBKBGIG-HCCKASOXSA-N
XLogP2.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
CID 160557377
methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
CID 126653293
methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate
CID 126653300
methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate
CID 145375682
methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 126653305
carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 162144705
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
CID 162137770
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 126669435
dimethyl 2-[(1R)-1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 122583077

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate?
The IUPAC name of methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate (CID 126653282) is methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1F.
What is the InChIKey of methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate?
The InChIKey is RBOFOUYGBKBGIG-HCCKASOXSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8-4-5-10(12(14)6-8)11(7-15(17)18)9(2)13(16)19-3/h4-6,9,11H,7H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate?
methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate has a molecular weight of 269.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 126653282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).