methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate

C20H15F4NO3 — CID 122403538

IUPACmethyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccc(F)cc1)[C@H](CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H15F4NO3/c1-25-19(18(27)28-2,14-8-10-15(21)11-9-14)17(20(22,23)24)12-16(26)13-6-4-3-5-7-13/h3-11,17H,12H2,2H3/t17-,19-/m0/s1
InChIKeyQUKWWHYAUBAOCJ-HKUYNNGSSA-N
MW393.34 g/mol
LogP4.56
Rot. Bonds6

About methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate

methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate (PubChem CID 122403538) has the molecular formula C20H15F4NO3 and a molecular weight of 393.34 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate
PubChem CID122403538
Molecular FormulaC20H15F4NO3
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Namemethyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccc(F)cc1)[C@H](CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H15F4NO3/c1-25-19(18(27)28-2,14-8-10-15(21)11-9-14)17(20(22,23)24)12-16(26)13-6-4-3-5-7-13/h3-11,17H,12H2,2H3/t17-,19-/m0/s1
InChIKeyQUKWWHYAUBAOCJ-HKUYNNGSSA-N
XLogP4.56
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
CID 122403551
methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
CID 125474496
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
methyl 2-benzamido-2-dimethoxyphosphoryl-2-(4-fluorophenyl)acetate
CID 5153617
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate (CID 122403538) is methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate is [C-]#[N+][C@@](C(=O)OC)(c1ccc(F)cc1)[C@H](CC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate?
The InChIKey is QUKWWHYAUBAOCJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H15F4NO3/c1-25-19(18(27)28-2,14-8-10-15(21)11-9-14)17(20(22,23)24)12-16(26)13-6-4-3-5-7-13/h3-11,17H,12H2,2H3/t17-,19-/m0/s1.
What are the key properties of methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate?
methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate has a molecular weight of 393.34 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 122403538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).