[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C14H20F3NO4 — CID 134463173

IUPAC[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C(=O)NC(=O)C(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C14H20F3NO4/c1-7(2)9(10(19)18-12(21)13(4,5)6)22-11(20)8(3)14(15,16)17/h7,9H,3H2,1-2,4-6H3,(H,18,19,21)
InChIKeyIGNICLCKRWTJBN-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.36
Rot. Bonds4

About [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 134463173) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID134463173
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C(=O)NC(=O)C(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C14H20F3NO4/c1-7(2)9(10(19)18-12(21)13(4,5)6)22-11(20)8(3)14(15,16)17/h7,9H,3H2,1-2,4-6H3,(H,18,19,21)
InChIKeyIGNICLCKRWTJBN-UHFFFAOYSA-N
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 134463173) is [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C(=O)NC(=O)C(C)(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is IGNICLCKRWTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-7(2)9(10(19)18-12(21)13(4,5)6)22-11(20)8(3)14(15,16)17/h7,9H,3H2,1-2,4-6H3,(H,18,19,21).
What are the key properties of [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 323.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoylamino)-3-methyl-1-oxobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 134463173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).