[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate

C20H20BrNO6 — CID 155139277

IUPAC[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate
SMILESCC#Cc1cc(Br)c(C2=C(OC(=O)OC)C3(CCOCC3)NC2=O)c(OC)c1
InChIInChI=1S/C20H20BrNO6/c1-4-5-12-10-13(21)15(14(11-12)25-2)16-17(28-19(24)26-3)20(22-18(16)23)6-8-27-9-7-20/h10-11H,6-9H2,1-3H3,(H,22,23)
InChIKeyJKNJUXBXCBXZNR-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.00
Rot. Bonds3

About [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate

[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate (PubChem CID 155139277) has the molecular formula C20H20BrNO6 and a molecular weight of 450.29 g/mol. Its IUPAC name is [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate
PubChem CID155139277
Molecular FormulaC20H20BrNO6
Molecular Weight450.29 g/mol
Exact Mass449.05
IUPAC Name[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate
SMILESCC#Cc1cc(Br)c(C2=C(OC(=O)OC)C3(CCOCC3)NC2=O)c(OC)c1
InChIInChI=1S/C20H20BrNO6/c1-4-5-12-10-13(21)15(14(11-12)25-2)16-17(28-19(24)26-3)20(22-18(16)23)6-8-27-9-7-20/h10-11H,6-9H2,1-3H3,(H,22,23)
InChIKeyJKNJUXBXCBXZNR-UHFFFAOYSA-N
XLogP3.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 59030259
3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate
CID 59030251
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58385708
[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58031268
[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
CID 118546573
1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 158136448
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
O-[3-(2-ethyl-6-methoxy-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methylsulfanylmethanethioate
CID 59302012
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2-bromo-6-ethyl-4-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate;isocyanatoethane
CID 158987882
[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
CID 58545479
methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate
CID 11403422

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate?
The IUPAC name of [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate (CID 155139277) is [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate.
What is the SMILES notation for [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate?
The canonical SMILES for [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate is CC#Cc1cc(Br)c(C2=C(OC(=O)OC)C3(CCOCC3)NC2=O)c(OC)c1.
What is the InChIKey of [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate?
The InChIKey is JKNJUXBXCBXZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO6/c1-4-5-12-10-13(21)15(14(11-12)25-2)16-17(28-19(24)26-3)20(22-18(16)23)6-8-27-9-7-20/h10-11H,6-9H2,1-3H3,(H,22,23).
What are the key properties of [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate?
[3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate has a molecular weight of 450.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-6-methoxy-4-prop-1-ynylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methyl carbonate is sourced from PubChem (CID 155139277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).