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

C21H18F3NO3 — CID 122403551

IUPACmethyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H](CC(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C21H18F3NO3/c1-14-9-11-15(12-10-14)17(26)13-18(21(22,23)24)20(25-2,19(27)28-3)16-7-5-4-6-8-16/h4-12,18H,13H2,1,3H3/t18-,20-/m0/s1
InChIKeyLHRPXDSRFIXDLA-ICSRJNTNSA-N
MW389.37 g/mol
LogP4.73
Rot. Bonds6

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

methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate (PubChem CID 122403551) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
PubChem CID122403551
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namemethyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
SMILES[C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H](CC(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C21H18F3NO3/c1-14-9-11-15(12-10-14)17(26)13-18(21(22,23)24)20(25-2,19(27)28-3)16-7-5-4-6-8-16/h4-12,18H,13H2,1,3H3/t18-,20-/m0/s1
InChIKeyLHRPXDSRFIXDLA-ICSRJNTNSA-N
XLogP4.73
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.73
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-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate
CID 122403538
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate
CID 175442862
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
CID 125474496
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
CID 87833882

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate (CID 122403551) is methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate is [C-]#[N+][C@@](C(=O)OC)(c1ccccc1)[C@H](CC(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate?
The InChIKey is LHRPXDSRFIXDLA-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-14-9-11-15(12-10-14)17(26)13-18(21(22,23)24)20(25-2,19(27)28-3)16-7-5-4-6-8-16/h4-12,18H,13H2,1,3H3/t18-,20-/m0/s1.
What are the key properties of methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate?
methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate has a molecular weight of 389.37 g/mol, XLogP of 4.73, 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-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 122403551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).