methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate

C15H13F3N2O5 — CID 10406080

IUPACmethyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H13F3N2O5/c1-20-11(22)8-4-3-7(15(16,17)18)5-9(8)14(12(20)23,6-10(19)21)13(24)25-2/h3-5H,6H2,1-2H3,(H2,19,21)
InChIKeyFCSCBZHRVLOUQV-UHFFFAOYSA-N
MW358.27 g/mol
LogP0.60
Rot. Bonds3

About methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate

methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate (PubChem CID 10406080) has the molecular formula C15H13F3N2O5 and a molecular weight of 358.27 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate
PubChem CID10406080
Molecular FormulaC15H13F3N2O5
Molecular Weight358.27 g/mol
Exact Mass358.08
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H13F3N2O5/c1-20-11(22)8-4-3-7(15(16,17)18)5-9(8)14(12(20)23,6-10(19)21)13(24)25-2/h3-5H,6H2,1-2H3,(H2,19,21)
InChIKeyFCSCBZHRVLOUQV-UHFFFAOYSA-N
XLogP0.60
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate (CID 10406080) is methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate is COC(=O)C1(CC(N)=O)C(=O)N(C)C(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate?
The InChIKey is FCSCBZHRVLOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5/c1-20-11(22)8-4-3-7(15(16,17)18)5-9(8)14(12(20)23,6-10(19)21)13(24)25-2/h3-5H,6H2,1-2H3,(H2,19,21).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate has a molecular weight of 358.27 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate is sourced from PubChem (CID 10406080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).