4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid

C13H22N2O3 — CID 63223026

IUPAC4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C(C)CC#N)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-13(6-2,12(17)18)9-11(16)15(4)10(3)7-8-14/h10H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyIHTOLYUDBOTVOV-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.03
Rot. Bonds7

About 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid

4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 63223026) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID63223026
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)C(C)CC#N)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-13(6-2,12(17)18)9-11(16)15(4)10(3)7-8-14/h10H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyIHTOLYUDBOTVOV-UHFFFAOYSA-N
XLogP2.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 104551496
2,2-diethyl-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 60948695
N-(1-cyanopropan-2-yl)-3-methoxy-N,3-dimethylbutanamide
CID 103020178
4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
CID 95329458
4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60950314
N-(1-cyanopropan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 63297028
N-(1-cyanopropan-2-yl)-N,3,5,5-tetramethylhexanamide
CID 63224542
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301403
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
4-chloro-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 63308494
N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid (CID 63223026) is 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)C(C)CC#N)C(=O)O.
What is the InChIKey of 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is IHTOLYUDBOTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-13(6-2,12(17)18)9-11(16)15(4)10(3)7-8-14/h10H,5-7,9H2,1-4H3,(H,17,18).
What are the key properties of 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid?
4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 63223026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).