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

C15H14ClFN2O3 — CID 22012058

IUPACmethyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(Cl)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C15H14ClFN2O3/c1-22-15(21)10-11(16)12(8-4-2-6-18-14(8)17)19-7-3-5-9(20)13(10)19/h2,4,6,9,20H,3,5,7H2,1H3
InChIKeyJDSBVXLZLMKAJA-UHFFFAOYSA-N
MW324.74 g/mol
LogP2.96
Rot. Bonds2

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

methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 22012058) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID22012058
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Namemethyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(Cl)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C15H14ClFN2O3/c1-22-15(21)10-11(16)12(8-4-2-6-18-14(8)17)19-7-3-5-9(20)13(10)19/h2,4,6,9,20H,3,5,7H2,1H3
InChIKeyJDSBVXLZLMKAJA-UHFFFAOYSA-N
XLogP2.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.96
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 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 22012058) is methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1c(Cl)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is JDSBVXLZLMKAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-22-15(21)10-11(16)12(8-4-2-6-18-14(8)17)19-7-3-5-9(20)13(10)19/h2,4,6,9,20H,3,5,7H2,1H3.
What are the key properties of methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 324.74 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 22012058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).