[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C21H27NO5 — CID 58512953

IUPAC[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)CC12CCN(OC)CC2
InChIInChI=1S/C21H27NO5/c1-5-26-20(24)27-19-18(16-12-14(2)6-7-15(16)3)17(23)13-21(19)8-10-22(25-4)11-9-21/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyZHBYIRMHBZYDFZ-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.80
Rot. Bonds4

About [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58512953) 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-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58512953
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)CC12CCN(OC)CC2
InChIInChI=1S/C21H27NO5/c1-5-26-20(24)27-19-18(16-12-14(2)6-7-15(16)3)17(23)13-21(19)8-10-22(25-4)11-9-21/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyZHBYIRMHBZYDFZ-UHFFFAOYSA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58512953) is [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)CC12CCN(OC)CC2.
What is the InChIKey of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is ZHBYIRMHBZYDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-5-26-20(24)27-19-18(16-12-14(2)6-7-15(16)3)17(23)13-21(19)8-10-22(25-4)11-9-21/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 373.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).