methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate

C11H18N2O5S — CID 64689982

IUPACmethyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CCC(=O)N(C)CCC#N
InChIInChI=1S/C11H18N2O5S/c1-13(7-3-6-12)10(14)4-8-19(16,17)9-5-11(15)18-2/h3-5,7-9H2,1-2H3
InChIKeyCIAAYDCGHZHLEW-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.27
Rot. Bonds8

About methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate

methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate (PubChem CID 64689982) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
PubChem CID64689982
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Namemethyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CCC(=O)N(C)CCC#N
InChIInChI=1S/C11H18N2O5S/c1-13(7-3-6-12)10(14)4-8-19(16,17)9-5-11(15)18-2/h3-5,7-9H2,1-2H3
InChIKeyCIAAYDCGHZHLEW-UHFFFAOYSA-N
XLogP-0.27
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanamide
CID 114232257
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide
CID 61210411
methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
CID 61460452
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-ethylsulfonylpropanoate
CID 19377555
N-(2-cyanoethyl)-N-methyl-4-(methylamino)butanamide
CID 60841865
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate (CID 64689982) is methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CCC(=O)N(C)CCC#N.
What is the InChIKey of methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate?
The InChIKey is CIAAYDCGHZHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-13(7-3-6-12)10(14)4-8-19(16,17)9-5-11(15)18-2/h3-5,7-9H2,1-2H3.
What are the key properties of methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate?
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate has a molecular weight of 290.34 g/mol, XLogP of -0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate is sourced from PubChem (CID 64689982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).