methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate

C11H21N3O4S — CID 120721543

IUPACmethyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C11H21N3O4S/c1-14(8-5-11(15)18-2)19(16,17)13-9-10-3-6-12-7-4-10/h3,12-13H,4-9H2,1-2H3
InChIKeyRYHVSZGUHZEBMR-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.76
Rot. Bonds7

About methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate

methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate (PubChem CID 120721543) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate
PubChem CID120721543
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Namemethyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C11H21N3O4S/c1-14(8-5-11(15)18-2)19(16,17)13-9-10-3-6-12-7-4-10/h3,12-13H,4-9H2,1-2H3
InChIKeyRYHVSZGUHZEBMR-UHFFFAOYSA-N
XLogP-0.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate (CID 120721543) is methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate?
The InChIKey is RYHVSZGUHZEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-14(8-5-11(15)18-2)19(16,17)13-9-10-3-6-12-7-4-10/h3,12-13H,4-9H2,1-2H3.
What are the key properties of methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate?
methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate has a molecular weight of 291.37 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)amino]propanoate is sourced from PubChem (CID 120721543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).