[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C21H26ClNO6 — CID 58385708

IUPAC[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(Cl)cc(C)cc2OC)C(=O)NC12CCC(CO)CC2
InChIInChI=1S/C21H26ClNO6/c1-4-28-20(26)29-18-17(16-14(22)9-12(2)10-15(16)27-3)19(25)23-21(18)7-5-13(11-24)6-8-21/h9-10,13,24H,4-8,11H2,1-3H3,(H,23,25)
InChIKeyBOJSFNGXCWTJLS-UHFFFAOYSA-N
MW423.89 g/mol
LogP3.59
Rot. Bonds5

About [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58385708) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58385708
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(Cl)cc(C)cc2OC)C(=O)NC12CCC(CO)CC2
InChIInChI=1S/C21H26ClNO6/c1-4-28-20(26)29-18-17(16-14(22)9-12(2)10-15(16)27-3)19(25)23-21(18)7-5-13(11-24)6-8-21/h9-10,13,24H,4-8,11H2,1-3H3,(H,23,25)
InChIKeyBOJSFNGXCWTJLS-UHFFFAOYSA-N
XLogP3.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59562775
ethyl [3-(4-methoxy-2,6-dimethylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59930864
3-(2-ethyl-6-methoxy-4-methylphenyl)-4,8-dimethoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 143193302
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] ethyl carbonate
CID 59030264
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-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate
CID 59538258
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
CID 59538238
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 59030259
[4-(2-chloro-6-methoxy-4-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
CID 59030258

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58385708) is [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(Cl)cc(C)cc2OC)C(=O)NC12CCC(CO)CC2.
What is the InChIKey of [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is BOJSFNGXCWTJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO6/c1-4-28-20(26)29-18-17(16-14(22)9-12(2)10-15(16)27-3)19(25)23-21(18)7-5-13(11-24)6-8-21/h9-10,13,24H,4-8,11H2,1-3H3,(H,23,25).
What are the key properties of [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 423.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58385708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).