methyl 4-(4-oxo-1-pyridinyl)butanoate

C10H13NO3 — CID 62880329

IUPACmethyl 4-(4-oxo-1-pyridinyl)butanoate
SMILESCOC(=O)CCCn1ccc(=O)cc1
InChIInChI=1S/C10H13NO3/c1-14-10(13)3-2-6-11-7-4-9(12)5-8-11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyYJDXTPDSYFWWCH-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.80
Rot. Bonds4

About methyl 4-(4-oxo-1-pyridinyl)butanoate

methyl 4-(4-oxo-1-pyridinyl)butanoate (PubChem CID 62880329) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 4-(4-oxo-1-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-1-pyridinyl)butanoate
PubChem CID62880329
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 4-(4-oxo-1-pyridinyl)butanoate
SMILESCOC(=O)CCCn1ccc(=O)cc1
InChIInChI=1S/C10H13NO3/c1-14-10(13)3-2-6-11-7-4-9(12)5-8-11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyYJDXTPDSYFWWCH-UHFFFAOYSA-N
XLogP0.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-1-pyridinyl)butanoate?
The IUPAC name of methyl 4-(4-oxo-1-pyridinyl)butanoate (CID 62880329) is methyl 4-(4-oxo-1-pyridinyl)butanoate.
What is the SMILES notation for methyl 4-(4-oxo-1-pyridinyl)butanoate?
The canonical SMILES for methyl 4-(4-oxo-1-pyridinyl)butanoate is COC(=O)CCCn1ccc(=O)cc1.
What is the InChIKey of methyl 4-(4-oxo-1-pyridinyl)butanoate?
The InChIKey is YJDXTPDSYFWWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)3-2-6-11-7-4-9(12)5-8-11/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of methyl 4-(4-oxo-1-pyridinyl)butanoate?
methyl 4-(4-oxo-1-pyridinyl)butanoate has a molecular weight of 195.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-1-pyridinyl)butanoate is sourced from PubChem (CID 62880329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).