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

C18H23NO3Se — CID 139265990

IUPACmethyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(CC(=O)[Se]C)Cc2ccccc2)CC1
InChIInChI=1S/C18H23NO3Se/c1-22-18(21)15-8-10-16(11-9-15)19(13-17(20)23-2)12-14-6-4-3-5-7-14/h3-8,16H,9-13H2,1-2H3
InChIKeyCKGSXKYSSTUYDQ-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.42
Rot. Bonds7

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

methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate (PubChem CID 139265990) has the molecular formula C18H23NO3Se and a molecular weight of 380.35 g/mol. Its IUPAC name is methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate
PubChem CID139265990
Molecular FormulaC18H23NO3Se
Molecular Weight380.35 g/mol
Exact Mass381.08
IUPAC Namemethyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(CC(=O)[Se]C)Cc2ccccc2)CC1
InChIInChI=1S/C18H23NO3Se/c1-22-18(21)15-8-10-16(11-9-15)19(13-17(20)23-2)12-14-6-4-3-5-7-14/h3-8,16H,9-13H2,1-2H3
InChIKeyCKGSXKYSSTUYDQ-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
CID 11080718
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dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate
CID 138967090
Methyl 4-[methyl-(3-oxo-3-phenylselanylpropyl)amino]cyclohexene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate (CID 139265990) is methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(CC(=O)[Se]C)Cc2ccccc2)CC1.
What is the InChIKey of methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
The InChIKey is CKGSXKYSSTUYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3Se/c1-22-18(21)15-8-10-16(11-9-15)19(13-17(20)23-2)12-14-6-4-3-5-7-14/h3-8,16H,9-13H2,1-2H3.
What are the key properties of methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate?
methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(2-methylselanyl-2-oxoethyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 139265990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).