4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile

C21H19FN2O4 — CID 122386457

IUPAC4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
SMILESCC(C)C(=O)[C@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C21H19FN2O4/c1-14(2)19(25)21(22,20(26)17-6-4-3-5-7-17)18(13-24(27)28)16-10-8-15(12-23)9-11-16/h3-11,14,18H,13H2,1-2H3/t18-,21-/m0/s1
InChIKeyRWGDJIRSKZZHNS-RXVVDRJESA-N
MW382.39 g/mol
LogP3.73
Rot. Bonds8

About 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile

4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile (PubChem CID 122386457) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
PubChem CID122386457
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
SMILESCC(C)C(=O)[C@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C21H19FN2O4/c1-14(2)19(25)21(22,20(26)17-6-4-3-5-7-17)18(13-24(27)28)16-10-8-15(12-23)9-11-16/h3-11,14,18H,13H2,1-2H3/t18-,21-/m0/s1
InChIKeyRWGDJIRSKZZHNS-RXVVDRJESA-N
XLogP3.73
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.73
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

(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
CID 101474420
(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 122383106
(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
CID 122383108
propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
CID 101474413
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
CID 70608010
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile
CID 11667228

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile (CID 122386457) is 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile is CC(C)C(=O)[C@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile?
The InChIKey is RWGDJIRSKZZHNS-RXVVDRJESA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14(2)19(25)21(22,20(26)17-6-4-3-5-7-17)18(13-24(27)28)16-10-8-15(12-23)9-11-16/h3-11,14,18H,13H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile?
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile has a molecular weight of 382.39 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile is sourced from PubChem (CID 122386457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).