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

C16H14FN3O3 — CID 22012078

IUPACmethyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C#N)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H14FN3O3/c1-23-16(22)12-10(8-18)13(9-4-2-6-19-15(9)17)20-7-3-5-11(21)14(12)20/h2,4,6,11,21H,3,5,7H2,1H3
InChIKeyAYHFZGPHJMPOQC-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.17
Rot. Bonds2

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

methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 22012078) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID22012078
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Namemethyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C#N)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H14FN3O3/c1-23-16(22)12-10(8-18)13(9-4-2-6-19-15(9)17)20-7-3-5-11(21)14(12)20/h2,4,6,11,21H,3,5,7H2,1H3
InChIKeyAYHFZGPHJMPOQC-UHFFFAOYSA-N
XLogP2.17
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 22012078) is methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1c(C#N)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is AYHFZGPHJMPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-23-16(22)12-10(8-18)13(9-4-2-6-19-15(9)17)20-7-3-5-11(21)14(12)20/h2,4,6,11,21H,3,5,7H2,1H3.
What are the key properties of methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 22012078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).