[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C19H23BrN2O5 — CID 58031268

IUPAC[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)ccc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C19H23BrN2O5/c1-4-26-18(24)27-16-15(14-11-13(20)6-5-12(14)2)17(23)21-19(16)7-9-22(25-3)10-8-19/h5-6,11H,4,7-10H2,1-3H3,(H,21,23)
InChIKeyWYMDMBYHHMXSQV-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.17
Rot. Bonds4

About [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58031268) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58031268
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)ccc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C19H23BrN2O5/c1-4-26-18(24)27-16-15(14-11-13(20)6-5-12(14)2)17(23)21-19(16)7-9-22(25-3)10-8-19/h5-6,11H,4,7-10H2,1-3H3,(H,21,23)
InChIKeyWYMDMBYHHMXSQV-UHFFFAOYSA-N
XLogP3.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 58031249
3-(5-Bromo-3-fluoro-2-methyl-phenyl)-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58083204
[3-(5-Bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427957
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428000
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428063
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1,8-dimethoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428149
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428158
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428182
3-(5-Bromo-4-fluoro-2-methylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428192
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428197
[3-(5-Bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58537936
Carbonic acid 3-(5-bromo-3-fluoro-2-methyl-phenyl)-8-methoxy-2-oxo-1,8-diaza-spiro[4.5]dec-3-en-4-yl ester ethyl ester
CID 59614596

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58031268) is [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(Br)ccc2C)C(=O)NC12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is WYMDMBYHHMXSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-4-26-18(24)27-16-15(14-11-13(20)6-5-12(14)2)17(23)21-19(16)7-9-22(25-3)10-8-19/h5-6,11H,4,7-10H2,1-3H3,(H,21,23).
What are the key properties of [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 439.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58031268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).