methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate

C13H13F2NO5 — CID 101468424

IUPACmethyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
SMILESCOC(=O)[C@](F)(C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H13F2NO5/c1-8(17)13(15,12(18)21-2)11(7-16(19)20)9-3-5-10(14)6-4-9/h3-6,11H,7H2,1-2H3/t11-,13+/m1/s1
InChIKeyKFWMDUXKXKWLNY-YPMHNXCESA-N
MW301.25 g/mol
LogP1.66
Rot. Bonds6

About methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate

methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate (PubChem CID 101468424) has the molecular formula C13H13F2NO5 and a molecular weight of 301.25 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
PubChem CID101468424
Molecular FormulaC13H13F2NO5
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Namemethyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
SMILESCOC(=O)[C@](F)(C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H13F2NO5/c1-8(17)13(15,12(18)21-2)11(7-16(19)20)9-3-5-10(14)6-4-9/h3-6,11H,7H2,1-2H3/t11-,13+/m1/s1
InChIKeyKFWMDUXKXKWLNY-YPMHNXCESA-N
XLogP1.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
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

dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 102577766
methyl (3S)-2-acetyl-3-(4-methoxy-3-methylphenyl)-2-methyl-4-nitrobutanoate
CID 90444062
(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 122383106
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
CID 102335165
N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
CID 70036255

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate?
The IUPAC name of methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate (CID 101468424) is methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate?
The canonical SMILES for methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate is COC(=O)[C@](F)(C(C)=O)[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate?
The InChIKey is KFWMDUXKXKWLNY-YPMHNXCESA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-8(17)13(15,12(18)21-2)11(7-16(19)20)9-3-5-10(14)6-4-9/h3-6,11H,7H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate?
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate has a molecular weight of 301.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate is sourced from PubChem (CID 101468424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).