3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

C16H18F3NO3 — CID 5272861

IUPAC3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)=CCOC(=O)CC(NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H18F3NO3/c1-11(2)8-9-23-14(21)10-13(12-6-4-3-5-7-12)20-15(22)16(17,18)19/h3-8,13H,9-10H2,1-2H3,(H,20,22)
InChIKeyZWLIOBOICHSKGK-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.31
Rot. Bonds6

About 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 5272861) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID5272861
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)=CCOC(=O)CC(NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H18F3NO3/c1-11(2)8-9-23-14(21)10-13(12-6-4-3-5-7-12)20-15(22)16(17,18)19/h3-8,13H,9-10H2,1-2H3,(H,20,22)
InChIKeyZWLIOBOICHSKGK-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
3-Acetamido-3-phenylpropanoic acid
CID 3480882
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
Stk364061
CID 2847047
Cyclohexylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855431
Propan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830439
cyclohexylmethyl 6-ethyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327888
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 5272861) is 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(C)=CCOC(=O)CC(NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ZWLIOBOICHSKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-11(2)8-9-23-14(21)10-13(12-6-4-3-5-7-12)20-15(22)16(17,18)19/h3-8,13H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 329.32 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 5272861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).