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

C17H20F3NO4 — CID 5272862

IUPAC3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOc1cccc(C(CC(=O)OCC=C(C)C)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO4/c1-11(2)7-8-25-15(22)10-14(21-16(23)17(18,19)20)12-5-4-6-13(9-12)24-3/h4-7,9,14H,8,10H2,1-3H3,(H,21,23)
InChIKeyYYOSWAKYASQCFQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.31
Rot. Bonds7

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

3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 5272862) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID5272862
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOc1cccc(C(CC(=O)OCC=C(C)C)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO4/c1-11(2)7-8-25-15(22)10-14(21-16(23)17(18,19)20)12-5-4-6-13(9-12)24-3/h4-7,9,14H,8,10H2,1-3H3,(H,21,23)
InChIKeyYYOSWAKYASQCFQ-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 5272862) is 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is COc1cccc(C(CC(=O)OCC=C(C)C)NC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YYOSWAKYASQCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-11(2)7-8-25-15(22)10-14(21-16(23)17(18,19)20)12-5-4-6-13(9-12)24-3/h4-7,9,14H,8,10H2,1-3H3,(H,21,23).
What are the key properties of 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 359.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 5272862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).