methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate

C14H15F3N2O3 — CID 175047090

IUPACmethyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1C(C)(N)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H15F3N2O3/c1-13(18)10-8(4-3-5-9(10)11(20)22-2)6-7-19(13)12(21)14(15,16)17/h3-5H,6-7,18H2,1-2H3
InChIKeyLBSWMKKWMZTXTH-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.55
Rot. Bonds1

About methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate

methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate (PubChem CID 175047090) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
PubChem CID175047090
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1C(C)(N)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H15F3N2O3/c1-13(18)10-8(4-3-5-9(10)11(20)22-2)6-7-19(13)12(21)14(15,16)17/h3-5H,6-7,18H2,1-2H3
InChIKeyLBSWMKKWMZTXTH-UHFFFAOYSA-N
XLogP1.55
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate with MolForge

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Related Compounds

methyl 3-hydroxy-3-methyl-1,2-dihydroindene-4-carboxylate
CID 11085000
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
CID 103501354
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate
CID 141309225
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024402
ethane;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 145098126

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate?
The IUPAC name of methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate (CID 175047090) is methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate.
What is the SMILES notation for methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate?
The canonical SMILES for methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate is COC(=O)c1cccc2c1C(C)(N)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate?
The InChIKey is LBSWMKKWMZTXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-13(18)10-8(4-3-5-9(10)11(20)22-2)6-7-19(13)12(21)14(15,16)17/h3-5H,6-7,18H2,1-2H3.
What are the key properties of methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate?
methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate is sourced from PubChem (CID 175047090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).