tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate

C16H17NO3 — CID 15073223

IUPACtert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(19)12-10-17-13(9-14(12)18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)
InChIKeyJOXVLSWBZBGMMJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate

tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate (PubChem CID 15073223) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
PubChem CID15073223
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nametert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(19)12-10-17-13(9-14(12)18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)
InChIKeyJOXVLSWBZBGMMJ-UHFFFAOYSA-N
XLogP3.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate (CID 15073223) is tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate is CC(C)(C)OC(=O)c1c[nH]c(-c2ccccc2)cc1=O.
What is the InChIKey of tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is JOXVLSWBZBGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,3)20-15(19)12-10-17-13(9-14(12)18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 15073223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).