3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid

C9H14N2O3 — CID 82821162

IUPAC3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CCC#N)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-9(2,8(13)14)7(12)11(3)6-4-5-10/h4,6H2,1-3H3,(H,13,14)
InChIKeyFZDJKFZKYCLCKY-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.47
Rot. Bonds4

About 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821162) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821162
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CCC#N)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-9(2,8(13)14)7(12)11(3)6-4-5-10/h4,6H2,1-3H3,(H,13,14)
InChIKeyFZDJKFZKYCLCKY-UHFFFAOYSA-N
XLogP0.47
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-cyanoethyl)-N,2-dimethylpropanamide
CID 61265573
3-[butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813770
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813360
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 43135817
3-[2-cyclopentylethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164079
(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169651
N,N-bis(2-cyanoethyl)-2-methoxy-2-methylpropanamide
CID 103028992
3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821123

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82821162) is 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid is CN(CCC#N)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is FZDJKFZKYCLCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,8(13)14)7(12)11(3)6-4-5-10/h4,6H2,1-3H3,(H,13,14).
What are the key properties of 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).