ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate

C13H22N2O3 — CID 10706129

IUPACethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)C(C#N)CC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H22N2O3/c1-6-18-13(17)11(8-14)7-12(16)15(9(2)3)10(4)5/h9-11H,6-7H2,1-5H3
InChIKeyPYHHXHIZVNERLL-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.72
Rot. Bonds6

About ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate

ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate (PubChem CID 10706129) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
PubChem CID10706129
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)C(C#N)CC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H22N2O3/c1-6-18-13(17)11(8-14)7-12(16)15(9(2)3)10(4)5/h9-11H,6-7H2,1-5H3
InChIKeyPYHHXHIZVNERLL-UHFFFAOYSA-N
XLogP1.72
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15932776
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
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CID 21019425
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-[ethoxycarbonyl(propan-2-yl)amino]propanoate
CID 175194791
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethyl 3-cyano-4-oxopentanoate
CID 166446729
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate (CID 10706129) is ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate is CCOC(=O)C(C#N)CC(=O)N(C(C)C)C(C)C.
What is the InChIKey of ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate?
The InChIKey is PYHHXHIZVNERLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-18-13(17)11(8-14)7-12(16)15(9(2)3)10(4)5/h9-11H,6-7H2,1-5H3.
What are the key properties of ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate?
ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate has a molecular weight of 254.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 10706129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).