3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid

C12H16N2O3 — CID 115164800

IUPAC3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(C)(C)CC(=O)O)c1cccnc1
InChIInChI=1S/C12H16N2O3/c1-12(2,7-10(15)16)11(17)14(3)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyUJCSWKLRLXSKBV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.55
Rot. Bonds4

About 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid

3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid (PubChem CID 115164800) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid
PubChem CID115164800
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(C)(C)CC(=O)O)c1cccnc1
InChIInChI=1S/C12H16N2O3/c1-12(2,7-10(15)16)11(17)14(3)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyUJCSWKLRLXSKBV-UHFFFAOYSA-N
XLogP1.55
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-pyridin-3-ylcarbamoyl chloride
CID 115194564
N,2-dimethyl-2-piperazin-1-yl-N-pyridin-3-ylpropanamide
CID 80550063
2-methyl-2-[methyl(pyridin-3-yl)amino]propan-1-ol
CID 115133332
[2-[methyl(pyridin-3-yl)amino]-2-oxoethyl]carbamic acid
CID 174507293
2-[2-[[methyl(pyridin-3-yl)carbamoyl]amino]ethoxy]acetic acid
CID 79464321
3,3-dimethylbutanoic acid;3-fluoropyridine
CID 171538348
N-methyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756365
3-methyl-3-[methyl-(2-pyridin-3-yloxyacetyl)amino]butanoic acid
CID 110837098
(2R)-N-methyl-N-pyridin-3-ylazetidine-2-carboxamide;dihydrochloride
CID 130774871
2-amino-3-methoxy-N-methyl-N-pyridin-3-ylpropanamide
CID 81088465
N,N-dimethylpyridin-3-amine;hydrochloride
CID 23028557
3-(propylamino)-3-pyridin-3-ylbutanoic acid
CID 65234305

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid (CID 115164800) is 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid is CN(C(=O)C(C)(C)CC(=O)O)c1cccnc1.
What is the InChIKey of 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is UJCSWKLRLXSKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,7-10(15)16)11(17)14(3)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid?
3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[methyl(pyridin-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).