[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate

C17H21NO4 — CID 12044620

IUPAC[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC1(C)C
InChIInChI=1S/C17H21NO4/c1-9-7-10(2)12(11(3)8-9)13-14(22-16(20)21-6)17(4,5)18-15(13)19/h7-8H,1-6H3,(H,18,19)
InChIKeyOLUAHZPIFPFGPF-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.01
Rot. Bonds2

About [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate

[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate (PubChem CID 12044620) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
PubChem CID12044620
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC1(C)C
InChIInChI=1S/C17H21NO4/c1-9-7-10(2)12(11(3)8-9)13-14(22-16(20)21-6)17(4,5)18-15(13)19/h7-8H,1-6H3,(H,18,19)
InChIKeyOLUAHZPIFPFGPF-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate
CID 142939075
[4-(2-chloro-6-methoxy-4-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
CID 59030258
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
CID 24826021
2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate
CID 22896377
[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate;3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;2,2-dimethylpropanoyl chloride
CID 159448412
[1-methoxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclopropanecarboxylate
CID 139860150
[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859958
[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859810
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-5-propan-2-yl-1H-pyrrol-2-one
CID 59930872
4-hydroxy-5-(methoxymethyl)-5-methyl-3-(2,4,6-trimethylphenyl)-1H-pyrrol-2-one;isocyanatoethane;[2-(methoxymethyl)-2-methyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] N-ethylcarbamate
CID 158197175
[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859978

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate?
The IUPAC name of [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate (CID 12044620) is [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate.
What is the SMILES notation for [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate?
The canonical SMILES for [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate is COC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC1(C)C.
What is the InChIKey of [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate?
The InChIKey is OLUAHZPIFPFGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-9-7-10(2)12(11(3)8-9)13-14(22-16(20)21-6)17(4,5)18-15(13)19/h7-8H,1-6H3,(H,18,19).
What are the key properties of [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate?
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate has a molecular weight of 303.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate is sourced from PubChem (CID 12044620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).