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

C10H16N2O3 — CID 82820621

IUPAC3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C#N)CN(C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-7(5-11)6-12(4)8(13)10(2,3)9(14)15/h7H,6H2,1-4H3,(H,14,15)
InChIKeyXSLFUNQWQNTYID-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.72
Rot. Bonds4

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

3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82820621) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82820621
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C#N)CN(C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-7(5-11)6-12(4)8(13)10(2,3)9(14)15/h7H,6H2,1-4H3,(H,14,15)
InChIKeyXSLFUNQWQNTYID-UHFFFAOYSA-N
XLogP0.72
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.72
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-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
N-(2-cyanopropyl)-N,2-dimethyl-2-phenylpropanamide
CID 54990418
2-amino-N-(2-cyanopropyl)-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805675
2-(4-aminophenyl)-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 80556874
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821162
4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
CID 114285761
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168318
N-(2-cyanopropyl)-N,3-dimethyl-2-sulfanylbutanamide
CID 107026270
ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537915
N-(2-cyanopropyl)-N,3-dimethylpentanamide
CID 114874726

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82820621) is 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C#N)CN(C)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XSLFUNQWQNTYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7(5-11)6-12(4)8(13)10(2,3)9(14)15/h7H,6H2,1-4H3,(H,14,15).
What are the key properties of 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82820621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).