3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid

C11H12ClFN2O3 — CID 155227658

IUPAC3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid
SMILESC[C@H]1COCCN1c1cc(C(=O)O)c(Cl)c(F)n1
InChIInChI=1S/C11H12ClFN2O3/c1-6-5-18-3-2-15(6)8-4-7(11(16)17)9(12)10(13)14-8/h4,6H,2-3,5H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyWCGRCIKUFPODLA-LURJTMIESA-N
MW274.68 g/mol
LogP1.80
Rot. Bonds2

About 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid

3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid (PubChem CID 155227658) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid
PubChem CID155227658
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid
SMILESC[C@H]1COCCN1c1cc(C(=O)O)c(Cl)c(F)n1
InChIInChI=1S/C11H12ClFN2O3/c1-6-5-18-3-2-15(6)8-4-7(11(16)17)9(12)10(13)14-8/h4,6H,2-3,5H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyWCGRCIKUFPODLA-LURJTMIESA-N
XLogP1.80
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2762479
CID 2762479
CID 21430354
CID 21430354
CID 236989
CID 236989
CID 23117195
CID 23117195
CID 61502443
CID 61502443
CID 87235045
CID 87235045
CID 139405212
CID 139405212
CID 139405230
CID 139405230
CID 139405293
CID 139405293
CID 139405296
CID 139405296
CID 139405647
CID 139405647
CID 145648262
CID 145648262

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid (CID 155227658) is 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid is C[C@H]1COCCN1c1cc(C(=O)O)c(Cl)c(F)n1.
What is the InChIKey of 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is WCGRCIKUFPODLA-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-6-5-18-3-2-15(6)8-4-7(11(16)17)9(12)10(13)14-8/h4,6H,2-3,5H2,1H3,(H,16,17)/t6-/m0/s1.
What are the key properties of 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid?
3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 274.68 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155227658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).