[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate

C21H27NO5 — CID 91612500

IUPAC[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1C(=O)C(c2cc(C)ccc2C)=CC12CCC(OC)CC2
InChIInChI=1S/C21H27NO5/c1-5-26-20(24)27-22-19(23)18(17-12-14(2)6-7-15(17)3)13-21(22)10-8-16(25-4)9-11-21/h6-7,12-13,16H,5,8-11H2,1-4H3
InChIKeyARPCPSOZDBLVML-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.94
Rot. Bonds4

About [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate

[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate (PubChem CID 91612500) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate
PubChem CID91612500
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1C(=O)C(c2cc(C)ccc2C)=CC12CCC(OC)CC2
InChIInChI=1S/C21H27NO5/c1-5-26-20(24)27-22-19(23)18(17-12-14(2)6-7-15(17)3)13-21(22)10-8-16(25-4)9-11-21/h6-7,12-13,16H,5,8-11H2,1-4H3
InChIKeyARPCPSOZDBLVML-UHFFFAOYSA-N
XLogP3.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-ene-4-carboxylate
CID 142775888
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016
[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate
CID 71079165
3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 169451318
[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate
CID 70991670
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropyl carbonate
CID 18710417
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 59141990
3-(2,5-dimethylphenyl)-8-methoxy-1-azaspiro[4.5]dec-3-en-4-ol
CID 141200524
1-(2,5-dimethylphenyl)-4-methoxycyclohexan-1-ol
CID 113414594
2-(2,5-dimethylphenyl)-N-(4-methoxy-1-methylcyclohexyl)acetamide
CID 130242276
ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate
CID 123708774
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate?
The IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate (CID 91612500) is [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate is CCOC(=O)ON1C(=O)C(c2cc(C)ccc2C)=CC12CCC(OC)CC2.
What is the InChIKey of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate?
The InChIKey is ARPCPSOZDBLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-5-26-20(24)27-22-19(23)18(17-12-14(2)6-7-15(17)3)13-21(22)10-8-16(25-4)9-11-21/h6-7,12-13,16H,5,8-11H2,1-4H3.
What are the key properties of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate?
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate has a molecular weight of 373.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate is sourced from PubChem (CID 91612500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).