[3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate

C17H18ClNO4 — CID 71214526

IUPAC[3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
SMILESCc1ccc(Cl)c(C2=C(OC(=O)O)C3(CCCCC3)NC2=O)c1
InChIInChI=1S/C17H18ClNO4/c1-10-5-6-12(18)11(9-10)13-14(23-16(21)22)17(19-15(13)20)7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyAROSMWUHTSVGDB-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.89
Rot. Bonds2

About [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate

[3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate (PubChem CID 71214526) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
PubChem CID71214526
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name[3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate
SMILESCc1ccc(Cl)c(C2=C(OC(=O)O)C3(CCCCC3)NC2=O)c1
InChIInChI=1S/C17H18ClNO4/c1-10-5-6-12(18)11(9-10)13-14(23-16(21)22)17(19-15(13)20)7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyAROSMWUHTSVGDB-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(4-chlorophenyl)acetate
CID 76325976
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-(2-chlorophenyl)acetate
CID 76333216
[3-[6-Chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 58436294
3-[6-Chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 58436310
[3-[2-Chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 58545468
3-(4,4'-Dichlorobiphenyl-3-yl)-8,8-difluoro-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 60168410
3-[2-Chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 71090912
[3-[2-Chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate
CID 71090913
(5R)-3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-methoxycarbothioyloxy-5-(3-methoxypropyl)-5-methyl-1H-pyrrol-2-one
CID 88934560
[3-(2,4-Dichloro-6-methylphenyl)-8,8-difluoro-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 89969254
[3-(4-Chloro-2,6-dimethylphenyl)-8,8-difluoro-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 89969257
[3-(2,4-Dichlorophenyl)-8,8-difluoro-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
CID 89969261

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The IUPAC name of [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate (CID 71214526) is [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate.
What is the SMILES notation for [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The canonical SMILES for [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate is Cc1ccc(Cl)c(C2=C(OC(=O)O)C3(CCCCC3)NC2=O)c1.
What is the InChIKey of [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
The InChIKey is AROSMWUHTSVGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-10-5-6-12(18)11(9-10)13-14(23-16(21)22)17(19-15(13)20)7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate?
[3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate has a molecular weight of 335.79 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-5-methylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] hydrogen carbonate is sourced from PubChem (CID 71214526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).