tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate

C18H19BrFNO4 — CID 178078738

IUPACtert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate
SMILESCOc1cc(-c2ccc(CBr)n(C(=O)OC(C)(C)C)c2=O)ccc1F
InChIInChI=1S/C18H19BrFNO4/c1-18(2,3)25-17(23)21-12(10-19)6-7-13(16(21)22)11-5-8-14(20)15(9-11)24-4/h5-9H,10H2,1-4H3
InChIKeySTPNKQIDVUNMJC-UHFFFAOYSA-N
MW412.26 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate

tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate (PubChem CID 178078738) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate
PubChem CID178078738
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Nametert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate
SMILESCOc1cc(-c2ccc(CBr)n(C(=O)OC(C)(C)C)c2=O)ccc1F
InChIInChI=1S/C18H19BrFNO4/c1-18(2,3)25-17(23)21-12(10-19)6-7-13(16(21)22)11-5-8-14(20)15(9-11)24-4/h5-9H,10H2,1-4H3
InChIKeySTPNKQIDVUNMJC-UHFFFAOYSA-N
XLogP4.34
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate
CID 89082864
3-fluoro-4-(4-fluoro-3-methoxyphenyl)phenol
CID 53219460
5-(4-fluoro-3-methoxyphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223404
2-[2-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107922554
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate
CID 178078765
tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate
CID 42873965
2-(4-fluoro-3-methoxyphenyl)-2-methylpropan-1-ol
CID 83686232
N-[2-(4-fluoro-3-methoxyphenyl)-2-methylpropyl]butanamide
CID 155520229
1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 86662246
4-(4-fluoro-3-methoxyphenyl)benzoate
CID 86307174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate (CID 178078738) is tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate is COc1cc(-c2ccc(CBr)n(C(=O)OC(C)(C)C)c2=O)ccc1F.
What is the InChIKey of tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate?
The InChIKey is STPNKQIDVUNMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-18(2,3)25-17(23)21-12(10-19)6-7-13(16(21)22)11-5-8-14(20)15(9-11)24-4/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate?
tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate has a molecular weight of 412.26 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)-2-oxopyridine-1-carboxylate is sourced from PubChem (CID 178078738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).