ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate

C21H25NO4 — CID 102251125

IUPACethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(C(C)=O)cc2)C2(CCCCC2)NC1=O
InChIInChI=1S/C21H25NO4/c1-3-26-20(25)18-17(13-15-7-9-16(10-8-15)14(2)23)21(22-19(18)24)11-5-4-6-12-21/h7-10H,3-6,11-13H2,1-2H3,(H,22,24)
InChIKeyZRUNJGJSHLSYNA-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate

ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate (PubChem CID 102251125) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
PubChem CID102251125
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(C(C)=O)cc2)C2(CCCCC2)NC1=O
InChIInChI=1S/C21H25NO4/c1-3-26-20(25)18-17(13-15-7-9-16(10-8-15)14(2)23)21(22-19(18)24)11-5-4-6-12-21/h7-10H,3-6,11-13H2,1-2H3,(H,22,24)
InChIKeyZRUNJGJSHLSYNA-UHFFFAOYSA-N
XLogP3.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
Methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
CID 71863504
Ethyl 7-(4-fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 16426799
Ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
CID 102251131
Ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 134971305
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
Ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123159789
Ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123665137
Tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
CID 123796381
ethyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 130347026
Ethyl 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 13133975
Ethyl 5-cyano-6-{[2-(4-methylphenyl)-2-oxoethyl]seleno}-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 129873333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate (CID 102251125) is ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate is CCOC(=O)C1=C(Cc2ccc(C(C)=O)cc2)C2(CCCCC2)NC1=O.
What is the InChIKey of ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The InChIKey is ZRUNJGJSHLSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-26-20(25)18-17(13-15-7-9-16(10-8-15)14(2)23)21(22-19(18)24)11-5-4-6-12-21/h7-10H,3-6,11-13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 102251125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).