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

C21H25NO5 — CID 134971305

IUPACethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(C(=O)OC)cc2)C2(CCCCC2)NC1=O
InChIInChI=1S/C21H25NO5/c1-3-27-20(25)17-16(21(22-18(17)23)11-5-4-6-12-21)13-14-7-9-15(10-8-14)19(24)26-2/h7-10H,3-6,11-13H2,1-2H3,(H,22,23)
InChIKeyYZMBEQTVFMAQPW-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.71
Rot. Bonds5

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

ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate (PubChem CID 134971305) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
PubChem CID134971305
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(C(=O)OC)cc2)C2(CCCCC2)NC1=O
InChIInChI=1S/C21H25NO5/c1-3-27-20(25)17-16(21(22-18(17)23)11-5-4-6-12-21)13-14-7-9-15(10-8-14)19(24)26-2/h7-10H,3-6,11-13H2,1-2H3,(H,22,23)
InChIKeyYZMBEQTVFMAQPW-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 579967
[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl benzoate
CID 155569173
Methyl 4-(tert-butylcarbamoyl)benzoate
CID 10198575
Benzyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 563858
Ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251123
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
Ethyl 4-[4-(tert-butylcarbamoyl)phenyl]benzoate
CID 89947484
Methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 134850439
Ethyl 4-[3-(benzylamino)-3-methylbutyl]benzoate
CID 138685105
methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
CID 125144263
3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid
CID 136552009
3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one
CID 164642017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate (CID 134971305) is ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate is CCOC(=O)C1=C(Cc2ccc(C(=O)OC)cc2)C2(CCCCC2)NC1=O.
What is the InChIKey of ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The InChIKey is YZMBEQTVFMAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-27-20(25)17-16(21(22-18(17)23)11-5-4-6-12-21)13-14-7-9-15(10-8-14)19(24)26-2/h7-10H,3-6,11-13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 134971305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).