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

C23H25NO3Se — CID 11080718

IUPACmethyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(CC(=O)[Se]c2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C23H25NO3Se/c1-27-23(26)19-12-14-20(15-13-19)24(16-18-8-4-2-5-9-18)17-22(25)28-21-10-6-3-7-11-21/h2-12,20H,13-17H2,1H3
InChIKeyNRKBUSUPDNCMSZ-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.70
Rot. Bonds8

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

methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate (PubChem CID 11080718) has the molecular formula C23H25NO3Se and a molecular weight of 442.42 g/mol. Its IUPAC name is methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
PubChem CID11080718
Molecular FormulaC23H25NO3Se
Molecular Weight442.42 g/mol
Exact Mass443.10
IUPAC Namemethyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(CC(=O)[Se]c2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C23H25NO3Se/c1-27-23(26)19-12-14-20(15-13-19)24(16-18-8-4-2-5-9-18)17-22(25)28-21-10-6-3-7-11-21/h2-12,20H,13-17H2,1H3
InChIKeyNRKBUSUPDNCMSZ-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.70
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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CID 82925724
methyl 2-(N-(4-hydroxycyclohexene-1-carbonyl)anilino)acetate
CID 54154320
4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 77201422
trans-(2R,4R)-4-(dibenzylamino)-2-methylcyclohexan-1-one
CID 66937152
methyl 2-[cyclopentyl-[(4-fluorophenyl)methyl]amino]acetate
CID 79006293
(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
CID 14216828
methyl 3-(dibenzylamino)-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 168763082
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
2-[benzyl(cyclohexyl)amino]-N-cyclopropylacetamide
CID 60522706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate (CID 11080718) is methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(CC(=O)[Se]c2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
The InChIKey is NRKBUSUPDNCMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3Se/c1-27-23(26)19-12-14-20(15-13-19)24(16-18-8-4-2-5-9-18)17-22(25)28-21-10-6-3-7-11-21/h2-12,20H,13-17H2,1H3.
What are the key properties of methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate?
methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(2-oxo-2-phenylselanylethyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 11080718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).