methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate

C17H21NO3Se — CID 10981395

IUPACmethyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)CC(=O)[Se]c2ccccc2)CC1
InChIInChI=1S/C17H21NO3Se/c1-18(12-16(19)22-15-6-4-3-5-7-15)14-10-8-13(9-11-14)17(20)21-2/h3-8,14H,9-12H2,1-2H3
InChIKeyXQQDTQZLHRLAKW-UHFFFAOYSA-N
MW366.32 g/mol
LogP1.13
Rot. Bonds6

About methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate

methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate (PubChem CID 10981395) has the molecular formula C17H21NO3Se and a molecular weight of 366.32 g/mol. Its IUPAC name is methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
PubChem CID10981395
Molecular FormulaC17H21NO3Se
Molecular Weight366.32 g/mol
Exact Mass367.07
IUPAC Namemethyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)CC(=O)[Se]c2ccccc2)CC1
InChIInChI=1S/C17H21NO3Se/c1-18(12-16(19)22-15-6-4-3-5-7-15)14-10-8-13(9-11-14)17(20)21-2/h3-8,14H,9-12H2,1-2H3
InChIKeyXQQDTQZLHRLAKW-UHFFFAOYSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.13
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-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate (CID 10981395) is methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(C)CC(=O)[Se]c2ccccc2)CC1.
What is the InChIKey of methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
The InChIKey is XQQDTQZLHRLAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3Se/c1-18(12-16(19)22-15-6-4-3-5-7-15)14-10-8-13(9-11-14)17(20)21-2/h3-8,14H,9-12H2,1-2H3.
What are the key properties of methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate has a molecular weight of 366.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 10981395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).