tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate

C20H21NO8 — CID 102592899

IUPACtetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)OC)n(C(C)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H21NO8/c1-11(12-9-7-6-8-10-12)21-15(19(24)28-4)13(17(22)26-2)14(18(23)27-3)16(21)20(25)29-5/h6-11H,1-5H3
InChIKeyOGUITWWGTRBGAA-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.24
Rot. Bonds6

About tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate

tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate (PubChem CID 102592899) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
PubChem CID102592899
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Nametetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)OC)n(C(C)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H21NO8/c1-11(12-9-7-6-8-10-12)21-15(19(24)28-4)13(17(22)26-2)14(18(23)27-3)16(21)20(25)29-5/h6-11H,1-5H3
InChIKeyOGUITWWGTRBGAA-UHFFFAOYSA-N
XLogP2.24
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 154028600
methyl 4-amino-7-iodo-2-oxo-1-(1-phenylethyl)quinoline-3-carboxylate
CID 169207004
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
CID 70426890
methyl 3-ethyl-5-methyl-1-(1-phenylethyl)pyrazole-4-carboxylate
CID 152766638
methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate
CID 141211992
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate
CID 44632136
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
9-(1-phenylethyl)carbazole
CID 154375313

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate?
The IUPAC name of tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate (CID 102592899) is tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate is COC(=O)c1c(C(=O)OC)c(C(=O)OC)n(C(C)c2ccccc2)c1C(=O)OC.
What is the InChIKey of tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate?
The InChIKey is OGUITWWGTRBGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8/c1-11(12-9-7-6-8-10-12)21-15(19(24)28-4)13(17(22)26-2)14(18(23)27-3)16(21)20(25)29-5/h6-11H,1-5H3.
What are the key properties of tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate?
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate has a molecular weight of 403.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate is sourced from PubChem (CID 102592899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).