ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate

C13H24N2O4S — CID 78977663

IUPACethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H24N2O4S/c1-4-9-14(11-13(16)19-5-2)20(17,18)15-10-7-6-8-12(15)3/h4,12H,1,5-11H2,2-3H3
InChIKeyDXGTWTWFMRELNX-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.16
Rot. Bonds7

About ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate

ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 78977663) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate
PubChem CID78977663
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nameethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H24N2O4S/c1-4-9-14(11-13(16)19-5-2)20(17,18)15-10-7-6-8-12(15)3/h4,12H,1,5-11H2,2-3H3
InChIKeyDXGTWTWFMRELNX-UHFFFAOYSA-N
XLogP1.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate (CID 78977663) is ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)N1CCCCC1C.
What is the InChIKey of ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is DXGTWTWFMRELNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-4-9-14(11-13(16)19-5-2)20(17,18)15-10-7-6-8-12(15)3/h4,12H,1,5-11H2,2-3H3.
What are the key properties of ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 304.41 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78977663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).