oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate

C12H14FNO3 — CID 107271843

IUPACoxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
SMILESO=C(OCC1CCCCO1)c1cccnc1F
InChIInChI=1S/C12H14FNO3/c13-11-10(5-3-6-14-11)12(15)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyHGCLDTNWMXXANH-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.95
Rot. Bonds3

About oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate

oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate (PubChem CID 107271843) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
PubChem CID107271843
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nameoxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
SMILESO=C(OCC1CCCCO1)c1cccnc1F
InChIInChI=1S/C12H14FNO3/c13-11-10(5-3-6-14-11)12(15)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyHGCLDTNWMXXANH-UHFFFAOYSA-N
XLogP1.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 2-fluoropyridine-3-carboxylate
CID 107271838
oxan-2-ylmethyl 3-fluoropyridine-4-carboxylate
CID 115645384
oxolan-2-ylmethyl 3-aminopyridine-2-carboxylate
CID 103993274
oxolan-2-ylmethyl pyridine-3-carboxylate
CID 6260
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884542
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
[(2R)-oxolan-2-yl]methyl 2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoate
CID 97014554
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate?
The IUPAC name of oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate (CID 107271843) is oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate is O=C(OCC1CCCCO1)c1cccnc1F.
What is the InChIKey of oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate?
The InChIKey is HGCLDTNWMXXANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-11-10(5-3-6-14-11)12(15)17-8-9-4-1-2-7-16-9/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate?
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate has a molecular weight of 239.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 107271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).