methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate

C7H8FNO2 — CID 123599641

IUPACmethyl 3-fluoro-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CC(F)CN=C1
InChIInChI=1S/C7H8FNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-3,6H,4H2,1H3
InChIKeyWBRFQZAHQXQXFF-UHFFFAOYSA-N
MW157.14 g/mol
LogP0.51
Rot. Bonds1

About methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate

methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate (PubChem CID 123599641) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-2,3-dihydropyridine-5-carboxylate
PubChem CID123599641
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Namemethyl 3-fluoro-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CC(F)CN=C1
InChIInChI=1S/C7H8FNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-3,6H,4H2,1H3
InChIKeyWBRFQZAHQXQXFF-UHFFFAOYSA-N
XLogP0.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 6-(fluoromethyl)-1lambda3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate
CID 142742816
methyl 3-fluoro-2-oxo-3H-pyridine-5-carboxylate
CID 73194887
methyl 3-fluoro-6-oxo-3H-pyridine-4-carboxylate
CID 156595255
methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate
CID 162580647
methyl 2-oxo-3H-pyridine-5-carboxylate
CID 56978156
methyl 2-sulfanylidene-3H-pyridine-5-carboxylate
CID 57131203
ethyl 2-oxo-3H-pyridine-5-carboxylate
CID 57196018
ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
CID 57204817
Methyl 2-methyl-2,3-dihydropyridine-5-carboxylate
CID 68203851
methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
CID 90005211
Methyl 2-amino-2,3-dihydropyridine-5-carboxylate
CID 90963851
ethyl 3H-pyridin-1-ium-4-carboxylate
CID 90965285

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate (CID 123599641) is methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate is COC(=O)C1=CC(F)CN=C1.
What is the InChIKey of methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate?
The InChIKey is WBRFQZAHQXQXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-3,6H,4H2,1H3.
What are the key properties of methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate?
methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate has a molecular weight of 157.14 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 123599641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).