4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid

C13H18N2O3 — CID 112516163

IUPAC4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
SMILESCCN(CC)C(=O)C(CC(=O)O)c1ccccn1
InChIInChI=1S/C13H18N2O3/c1-3-15(4-2)13(18)10(9-12(16)17)11-7-5-6-8-14-11/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyIDIXRBFQBPREOI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.51
Rot. Bonds6

About 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid

4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid (PubChem CID 112516163) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
PubChem CID112516163
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
SMILESCCN(CC)C(=O)C(CC(=O)O)c1ccccn1
InChIInChI=1S/C13H18N2O3/c1-3-15(4-2)13(18)10(9-12(16)17)11-7-5-6-8-14-11/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyIDIXRBFQBPREOI-UHFFFAOYSA-N
XLogP1.51
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyridin-2-ylbutanedioic acid
CID 67462885
2-[ethyl(1-pyridin-2-ylethylcarbamoyl)amino]acetic acid
CID 61199222
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 84609679
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
4-methyl-5-phenyl-3-pyridin-2-ylpentanoic acid
CID 54055770
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
4-hydroxy-2-pyridin-2-ylpentanoic acid
CID 24976010
N-ethyl-N,2-diphenyl-2-pyridin-2-ylacetamide
CID 110373393

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid?
The IUPAC name of 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid (CID 112516163) is 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid?
The canonical SMILES for 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid is CCN(CC)C(=O)C(CC(=O)O)c1ccccn1.
What is the InChIKey of 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid?
The InChIKey is IDIXRBFQBPREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-15(4-2)13(18)10(9-12(16)17)11-7-5-6-8-14-11/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid?
4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 112516163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).