dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate

C16H19NO5 — CID 56599713

IUPACdimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)cc(C)c(N2CCCC2=O)c1C(=O)OC
InChIInChI=1S/C16H19NO5/c1-9-8-10(2)14(17-7-5-6-11(17)18)13(16(20)22-4)12(9)15(19)21-3/h8H,5-7H2,1-4H3
InChIKeyXKOFJGSTHNAINH-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.00
Rot. Bonds3

About dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate

dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate (PubChem CID 56599713) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate
PubChem CID56599713
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namedimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C)cc(C)c(N2CCCC2=O)c1C(=O)OC
InChIInChI=1S/C16H19NO5/c1-9-8-10(2)14(17-7-5-6-11(17)18)13(16(20)22-4)12(9)15(19)21-3/h8H,5-7H2,1-4H3
InChIKeyXKOFJGSTHNAINH-UHFFFAOYSA-N
XLogP2.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
methyl 8-methyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 136560807
[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid
CID 131865470
5-[3,5-dimethyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-carboxamide
CID 167859278
methyl 3-(ethylamino)-4-methyl-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360163
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
methyl 4-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzoate
CID 18694267
methyl 4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 92686187
methyl 4-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfamoyl]benzoate
CID 35530952
methyl 1-methyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxylate
CID 69359615

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate (CID 56599713) is dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate is COC(=O)c1c(C)cc(C)c(N2CCCC2=O)c1C(=O)OC.
What is the InChIKey of dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate?
The InChIKey is XKOFJGSTHNAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9-8-10(2)14(17-7-5-6-11(17)18)13(16(20)22-4)12(9)15(19)21-3/h8H,5-7H2,1-4H3.
What are the key properties of dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate?
dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-dimethyl-3-(2-oxopyrrolidin-1-yl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 56599713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).