methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate

C12H19NO3Se — CID 139265987

IUPACmethyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)CC(=O)[Se]C)CC1
InChIInChI=1S/C12H19NO3Se/c1-13(8-11(14)17-3)10-6-4-9(5-7-10)12(15)16-2/h4,10H,5-8H2,1-3H3
InChIKeyJAOKWGNXPHDXQT-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.85
Rot. Bonds5

About methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate

methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate (PubChem CID 139265987) has the molecular formula C12H19NO3Se and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate
PubChem CID139265987
Molecular FormulaC12H19NO3Se
Molecular Weight304.25 g/mol
Exact Mass305.05
IUPAC Namemethyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)CC(=O)[Se]C)CC1
InChIInChI=1S/C12H19NO3Se/c1-13(8-11(14)17-3)10-6-4-9(5-7-10)12(15)16-2/h4,10H,5-8H2,1-3H3
InChIKeyJAOKWGNXPHDXQT-UHFFFAOYSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate (CID 139265987) is methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(C)CC(=O)[Se]C)CC1.
What is the InChIKey of methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
The InChIKey is JAOKWGNXPHDXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3Se/c1-13(8-11(14)17-3)10-6-4-9(5-7-10)12(15)16-2/h4,10H,5-8H2,1-3H3.
What are the key properties of methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate has a molecular weight of 304.25 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 139265987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).