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

C16H17FN2O3 — CID 22012094

IUPACmethyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H17FN2O3/c1-9-12(16(21)22-2)14-11(20)6-4-8-19(14)13(9)10-5-3-7-18-15(10)17/h3,5,7,11,20H,4,6,8H2,1-2H3
InChIKeyNRRFGYYCMFAQDL-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.61
Rot. Bonds2

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

methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 22012094) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID22012094
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Namemethyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H17FN2O3/c1-9-12(16(21)22-2)14-11(20)6-4-8-19(14)13(9)10-5-3-7-18-15(10)17/h3,5,7,11,20H,4,6,8H2,1-2H3
InChIKeyNRRFGYYCMFAQDL-UHFFFAOYSA-N
XLogP2.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.61
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-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 22012094) is methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1c(C)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is NRRFGYYCMFAQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-9-12(16(21)22-2)14-11(20)6-4-8-19(14)13(9)10-5-3-7-18-15(10)17/h3,5,7,11,20H,4,6,8H2,1-2H3.
What are the key properties of methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 22012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).