methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate

C13H21NO3Se — CID 139265994

IUPACmethyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)CCC(=O)[Se]C)CC1
InChIInChI=1S/C13H21NO3Se/c1-14(9-8-12(15)18-3)11-6-4-10(5-7-11)13(16)17-2/h4,11H,5-9H2,1-3H3
InChIKeyCQXZNAYJRGJSGP-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.24
Rot. Bonds6

About methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate

methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate (PubChem CID 139265994) has the molecular formula C13H21NO3Se and a molecular weight of 318.28 g/mol. Its IUPAC name is methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate
PubChem CID139265994
Molecular FormulaC13H21NO3Se
Molecular Weight318.28 g/mol
Exact Mass319.07
IUPAC Namemethyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(C)CCC(=O)[Se]C)CC1
InChIInChI=1S/C13H21NO3Se/c1-14(9-8-12(15)18-3)11-6-4-10(5-7-11)13(16)17-2/h4,11H,5-9H2,1-3H3
InChIKeyCQXZNAYJRGJSGP-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.24
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

CID 139265987
CID 139265987
CID 15496374
CID 15496374
CID 15939699
CID 15939699
CID 67048937
CID 67048937
CID 142238943
CID 142238943
CID 142298289
CID 142298289
CID 146186483
CID 146186483
CID 147498230
CID 147498230
CID 147498231
CID 147498231
CID 153139909
CID 153139909
CID 153139910
CID 153139910
CID 153367678
CID 153367678

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate (CID 139265994) is methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(C)CCC(=O)[Se]C)CC1.
What is the InChIKey of methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate?
The InChIKey is CQXZNAYJRGJSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3Se/c1-14(9-8-12(15)18-3)11-6-4-10(5-7-11)13(16)17-2/h4,11H,5-9H2,1-3H3.
What are the key properties of methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate?
methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(3-methylselanyl-3-oxopropyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 139265994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).