methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate

C18H21NO3 — CID 68540810

IUPACmethyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate
SMILESCCC(C(=O)OC)c1c(C)ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C18H21NO3/c1-4-15(18(21)22-3)16-13(2)10-11-19(17(16)20)12-14-8-6-5-7-9-14/h5-11,15H,4,12H2,1-3H3
InChIKeyODUWXTBXQNCKRN-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.87
Rot. Bonds5

About methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate

methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate (PubChem CID 68540810) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate
PubChem CID68540810
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate
SMILESCCC(C(=O)OC)c1c(C)ccn(Cc2ccccc2)c1=O
InChIInChI=1S/C18H21NO3/c1-4-15(18(21)22-3)16-13(2)10-11-19(17(16)20)12-14-8-6-5-7-9-14/h5-11,15H,4,12H2,1-3H3
InChIKeyODUWXTBXQNCKRN-UHFFFAOYSA-N
XLogP2.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate?
The IUPAC name of methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate (CID 68540810) is methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate.
What is the SMILES notation for methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate?
The canonical SMILES for methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate is CCC(C(=O)OC)c1c(C)ccn(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate?
The InChIKey is ODUWXTBXQNCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-15(18(21)22-3)16-13(2)10-11-19(17(16)20)12-14-8-6-5-7-9-14/h5-11,15H,4,12H2,1-3H3.
What are the key properties of methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate?
methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate has a molecular weight of 299.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-4-methyl-2-oxo-3-pyridinyl)butanoate is sourced from PubChem (CID 68540810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).