methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate

C13H24N2O4S — CID 103239401

IUPACmethyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate
SMILESCCC(=CCNC1CCN(S(C)(=O)=O)CC1)C(=O)OC
InChIInChI=1S/C13H24N2O4S/c1-4-11(13(16)19-2)5-8-14-12-6-9-15(10-7-12)20(3,17)18/h5,12,14H,4,6-10H2,1-3H3
InChIKeyUQKDLLLVLPTYAR-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.51
Rot. Bonds6

About methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate

methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate (PubChem CID 103239401) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate
PubChem CID103239401
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate
SMILESCCC(=CCNC1CCN(S(C)(=O)=O)CC1)C(=O)OC
InChIInChI=1S/C13H24N2O4S/c1-4-11(13(16)19-2)5-8-14-12-6-9-15(10-7-12)20(3,17)18/h5,12,14H,4,6-10H2,1-3H3
InChIKeyUQKDLLLVLPTYAR-UHFFFAOYSA-N
XLogP0.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate (CID 103239401) is methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate is CCC(=CCNC1CCN(S(C)(=O)=O)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate?
The InChIKey is UQKDLLLVLPTYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-4-11(13(16)19-2)5-8-14-12-6-9-15(10-7-12)20(3,17)18/h5,12,14H,4,6-10H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate?
methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate has a molecular weight of 304.41 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate is sourced from PubChem (CID 103239401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).