3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid

C12H17NO3 — CID 82525308

IUPAC3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
SMILESCCCn1c(C)ccc(CCC(=O)O)c1=O
InChIInChI=1S/C12H17NO3/c1-3-8-13-9(2)4-5-10(12(13)16)6-7-11(14)15/h4-5H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyJSWNNIMSGZCXES-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.58
Rot. Bonds5

About 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid

3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid (PubChem CID 82525308) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
PubChem CID82525308
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
SMILESCCCn1c(C)ccc(CCC(=O)O)c1=O
InChIInChI=1S/C12H17NO3/c1-3-8-13-9(2)4-5-10(12(13)16)6-7-11(14)15/h4-5H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyJSWNNIMSGZCXES-UHFFFAOYSA-N
XLogP1.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-2-oxo-1-propyl-3-pyridinyl)acetic acid
CID 82525356
3-(2-oxo-1-pentyl-6-propan-2-yl-3-pyridinyl)propanoic acid
CID 82524208
3-(ethylaminomethyl)-6-methyl-1-propylpyridin-2-one
CID 82525370
3-(6-methyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoic acid
CID 82525236
3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid
CID 82523689
3-[(butan-2-ylamino)methyl]-6-methyl-1-propylpyridin-2-one
CID 82525364
3-(bromomethyl)-1-butyl-6-methylpyridin-2-one
CID 82525141
3-(2-ethyl-5-methylpyrrol-1-yl)propanoic acid
CID 91673050
3-(1-ethyl-2-oxo-3-pyridinyl)propanoic acid
CID 82527174
3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid
CID 59141687
methyl 3-[3-(aminomethyl)-6-methyl-2-oxo-1-pyridinyl]propanoate
CID 107073197
5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82147473

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid?
The IUPAC name of 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid (CID 82525308) is 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid is CCCn1c(C)ccc(CCC(=O)O)c1=O.
What is the InChIKey of 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid?
The InChIKey is JSWNNIMSGZCXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-8-13-9(2)4-5-10(12(13)16)6-7-11(14)15/h4-5H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid?
3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 82525308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).