ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate

C11H18N2O3 — CID 21474642

IUPACethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate
SMILESCCCN(CC#N)C(=O)CCC(=O)OCC
InChIInChI=1S/C11H18N2O3/c1-3-8-13(9-7-12)10(14)5-6-11(15)16-4-2/h3-6,8-9H2,1-2H3
InChIKeySPJRAKJKMNPYSD-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.09
Rot. Bonds7

About ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate

ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate (PubChem CID 21474642) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate
PubChem CID21474642
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate
SMILESCCCN(CC#N)C(=O)CCC(=O)OCC
InChIInChI=1S/C11H18N2O3/c1-3-8-13(9-7-12)10(14)5-6-11(15)16-4-2/h3-6,8-9H2,1-2H3
InChIKeySPJRAKJKMNPYSD-UHFFFAOYSA-N
XLogP1.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
N-(cyanomethyl)-3-cyclohexyl-N-propylpropanamide
CID 61224500
1-(cyanomethyl)-3,3-diethyl-1-propylurea
CID 79161064
N-(cyanomethyl)-2-cyclopentyl-N-propylacetamide
CID 61381682
ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
CID 142309986
N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide
CID 60560181
ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
CID 80741251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate (CID 21474642) is ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate is CCCN(CC#N)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate?
The InChIKey is SPJRAKJKMNPYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-8-13(9-7-12)10(14)5-6-11(15)16-4-2/h3-6,8-9H2,1-2H3.
What are the key properties of ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate?
ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate has a molecular weight of 226.28 g/mol, XLogP of 1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate is sourced from PubChem (CID 21474642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).