2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid

C13H18N2O3 — CID 65302187

IUPAC2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccn1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-13(2,12(17)18)8-11(16)15(3)9-10-6-4-5-7-14-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHVCMLBSSDBOSAU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds5

About 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid

2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 65302187) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID65302187
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccn1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-13(2,12(17)18)8-11(16)15(3)9-10-6-4-5-7-14-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHVCMLBSSDBOSAU-UHFFFAOYSA-N
XLogP1.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 63309527
2-hydroxy-N,2-dimethyl-N-(pyridin-2-ylmethyl)propanamide
CID 104936654
5-chloro-N-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 43565136
4-ethoxy-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 86824151
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 87041147
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
3,3-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 66453800
2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]-2-phenylpropanoic acid
CID 62270659
2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid
CID 115165275
2-cyclopropyl-2-[methyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 114991932
2-ethyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 115430878

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid (CID 65302187) is 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid is CN(Cc1ccccn1)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is HVCMLBSSDBOSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,12(17)18)8-11(16)15(3)9-10-6-4-5-7-14-10/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 65302187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).