methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate

C16H17NO3 — CID 10588178

IUPACmethyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(C)n(Cc2ccccc2)c(C)cc1=O
InChIInChI=1S/C16H17NO3/c1-11-9-14(18)15(16(19)20-3)12(2)17(11)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyKDAAQVFAXYUABG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.30
Rot. Bonds3

About methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate

methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate (PubChem CID 10588178) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate
PubChem CID10588178
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCOC(=O)c1c(C)n(Cc2ccccc2)c(C)cc1=O
InChIInChI=1S/C16H17NO3/c1-11-9-14(18)15(16(19)20-3)12(2)17(11)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyKDAAQVFAXYUABG-UHFFFAOYSA-N
XLogP2.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate (CID 10588178) is methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate is COC(=O)c1c(C)n(Cc2ccccc2)c(C)cc1=O.
What is the InChIKey of methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate?
The InChIKey is KDAAQVFAXYUABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-9-14(18)15(16(19)20-3)12(2)17(11)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3.
What are the key properties of methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate?
methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 10588178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).