methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate

C12H12FNO5 — CID 102460568

IUPACmethyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
SMILESCOC(=O)C(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C12H12FNO5/c1-19-12(16)11(15)6-8(7-14(17)18)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyVDFQYRVODKTFOU-QMMMGPOBSA-N
MW269.23 g/mol
LogP1.32
Rot. Bonds6

About methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate

methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate (PubChem CID 102460568) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
PubChem CID102460568
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Namemethyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
SMILESCOC(=O)C(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C12H12FNO5/c1-19-12(16)11(15)6-8(7-14(17)18)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyVDFQYRVODKTFOU-QMMMGPOBSA-N
XLogP1.32
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
CID 18383983
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 70169531
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate?
The IUPAC name of methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate (CID 102460568) is methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate.
What is the SMILES notation for methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate?
The canonical SMILES for methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate is COC(=O)C(=O)C[C@@H](C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate?
The InChIKey is VDFQYRVODKTFOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-19-12(16)11(15)6-8(7-14(17)18)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate?
methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate has a molecular weight of 269.23 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate is sourced from PubChem (CID 102460568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).