3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid

C12H12FNO6 — CID 69369138

IUPAC3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
SMILESCOC(=O)C(C(=O)O)C(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C12H12FNO6/c1-20-12(17)10(11(15)16)8(6-14(18)19)7-4-2-3-5-9(7)13/h2-5,8,10H,6H2,1H3,(H,15,16)
InChIKeyOTFVYAGXNKCAEY-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.06
Rot. Bonds6

About 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid

3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid (PubChem CID 69369138) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
PubChem CID69369138
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
SMILESCOC(=O)C(C(=O)O)C(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C12H12FNO6/c1-20-12(17)10(11(15)16)8(6-14(18)19)7-4-2-3-5-9(7)13/h2-5,8,10H,6H2,1H3,(H,15,16)
InChIKeyOTFVYAGXNKCAEY-UHFFFAOYSA-N
XLogP1.06
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
CID 102460568
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 70169531
methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
CID 126653282
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
dimethyl 2-[(1R)-1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 122583077
dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 126669435
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid (CID 69369138) is 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid is COC(=O)C(C(=O)O)C(C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid?
The InChIKey is OTFVYAGXNKCAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6/c1-20-12(17)10(11(15)16)8(6-14(18)19)7-4-2-3-5-9(7)13/h2-5,8,10H,6H2,1H3,(H,15,16).
What are the key properties of 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid?
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid has a molecular weight of 285.23 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid is sourced from PubChem (CID 69369138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).