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

C16H14ClF3N2O3 — CID 22012146

IUPACmethyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2
InChIInChI=1S/C16H14ClF3N2O3/c1-25-15(24)10-11(16(18,19)20)12(8-4-2-6-21-14(8)17)22-7-3-5-9(23)13(10)22/h2,4,6,9,23H,3,5,7H2,1H3
InChIKeyIGEDMEZIMMKCOX-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.84
Rot. Bonds2

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

methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 22012146) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID22012146
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Namemethyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2
InChIInChI=1S/C16H14ClF3N2O3/c1-25-15(24)10-11(16(18,19)20)12(8-4-2-6-21-14(8)17)22-7-3-5-9(23)13(10)22/h2,4,6,9,23H,3,5,7H2,1H3
InChIKeyIGEDMEZIMMKCOX-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 22012146) is methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2.
What is the InChIKey of methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is IGEDMEZIMMKCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c1-25-15(24)10-11(16(18,19)20)12(8-4-2-6-21-14(8)17)22-7-3-5-9(23)13(10)22/h2,4,6,9,23H,3,5,7H2,1H3.
What are the key properties of methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 374.75 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 22012146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).