5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid

C13H22N2O4 — CID 63285346

IUPAC5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOCCN(CCC#N)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H22N2O4/c1-13(2,10-12(17)18)9-11(16)15(6-4-5-14)7-8-19-3/h4,6-10H2,1-3H3,(H,17,18)
InChIKeyHMMSNPTXHYOXAS-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.27
Rot. Bonds9

About 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid

5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 63285346) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID63285346
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOCCN(CCC#N)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H22N2O4/c1-13(2,10-12(17)18)9-11(16)15(6-4-5-14)7-8-19-3/h4,6-10H2,1-3H3,(H,17,18)
InChIKeyHMMSNPTXHYOXAS-UHFFFAOYSA-N
XLogP1.27
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933567
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,4-dimethylpentanamide
CID 113239763
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
5-[2-methoxyethyl(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 103338494
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
N-(2-cyanoethyl)-4-ethoxy-N-(2-methoxyethyl)butanamide
CID 78927188
N-(2-cyanoethyl)-N-(2-methoxyethyl)nonanamide
CID 63237477
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid
CID 63286647
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 63286688
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 63286649
1-[2-[2-cyanoethyl(2-methoxyethyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63285133

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 63285346) is 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid is COCCN(CCC#N)C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is HMMSNPTXHYOXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,10-12(17)18)9-11(16)15(6-4-5-14)7-8-19-3/h4,6-10H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 63285346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).