methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate

C16H15F3N2O3 — CID 22012018

IUPACmethyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(-c2cccnc2)n2c1C(O)CCC2
InChIInChI=1S/C16H15F3N2O3/c1-24-15(23)11-12(16(17,18)19)13(9-4-2-6-20-8-9)21-7-3-5-10(22)14(11)21/h2,4,6,8,10,22H,3,5,7H2,1H3
InChIKeyQYROFKRXLJAPTD-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.18
Rot. Bonds2

About methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate

methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 22012018) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID22012018
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Namemethyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(-c2cccnc2)n2c1C(O)CCC2
InChIInChI=1S/C16H15F3N2O3/c1-24-15(23)11-12(16(17,18)19)13(9-4-2-6-20-8-9)21-7-3-5-10(22)14(11)21/h2,4,6,8,10,22H,3,5,7H2,1H3
InChIKeyQYROFKRXLJAPTD-UHFFFAOYSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 22012018) is methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1c(C(F)(F)F)c(-c2cccnc2)n2c1C(O)CCC2.
What is the InChIKey of methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is QYROFKRXLJAPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-24-15(23)11-12(16(17,18)19)13(9-4-2-6-20-8-9)21-7-3-5-10(22)14(11)21/h2,4,6,8,10,22H,3,5,7H2,1H3.
What are the key properties of methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 22012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).