diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate

C15H18FNO6 — CID 102106130

IUPACdiethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C15H18FNO6/c1-3-22-14(18)13(15(19)23-4-2)11(9-17(20)21)10-7-5-6-8-12(10)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyFMVDGDZUFBTESP-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.93
Rot. Bonds8

About diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate

diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate (PubChem CID 102106130) has the molecular formula C15H18FNO6 and a molecular weight of 327.31 g/mol. Its IUPAC name is diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
PubChem CID102106130
Molecular FormulaC15H18FNO6
Molecular Weight327.31 g/mol
Exact Mass327.11
IUPAC Namediethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C15H18FNO6/c1-3-22-14(18)13(15(19)23-4-2)11(9-17(20)21)10-7-5-6-8-12(10)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyFMVDGDZUFBTESP-UHFFFAOYSA-N
XLogP1.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
CID 155104905
methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
CID 102460568
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate (CID 102106130) is diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate?
The InChIKey is FMVDGDZUFBTESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO6/c1-3-22-14(18)13(15(19)23-4-2)11(9-17(20)21)10-7-5-6-8-12(10)16/h5-8,11,13H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate?
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate has a molecular weight of 327.31 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 102106130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).