methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate

C11H20N2O4S — CID 106313446

IUPACmethyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC=C(C)C1
InChIInChI=1S/C11H20N2O4S/c1-10-5-4-7-13(9-10)18(15,16)12(2)8-6-11(14)17-3/h5H,4,6-9H2,1-3H3
InChIKeyKHKQEZTXWUBJAG-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.38
Rot. Bonds5

About methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate

methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate (PubChem CID 106313446) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
PubChem CID106313446
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC=C(C)C1
InChIInChI=1S/C11H20N2O4S/c1-10-5-4-7-13(9-10)18(15,16)12(2)8-6-11(14)17-3/h5H,4,6-9H2,1-3H3
InChIKeyKHKQEZTXWUBJAG-UHFFFAOYSA-N
XLogP0.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
CID 114393227
methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 120777156
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579
methyl 3-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonyl-methylamino]propanoate
CID 102685193
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
CID 107271341
methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 103834182
methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575
methyl 3-[methyl(piperidin-1-ylsulfamoyl)amino]propanoate
CID 83004152
methyl 4-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]butanoate
CID 54942769
methyl 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-methylamino]butanoate
CID 94400725

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate (CID 106313446) is methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CCC=C(C)C1.
What is the InChIKey of methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate?
The InChIKey is KHKQEZTXWUBJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-10-5-4-7-13(9-10)18(15,16)12(2)8-6-11(14)17-3/h5H,4,6-9H2,1-3H3.
What are the key properties of methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate?
methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate has a molecular weight of 276.36 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate is sourced from PubChem (CID 106313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).