diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

C26H36N2O8 — CID 3449169

IUPACdiethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCn2c(C)c(C(=O)OCC)c(C(=O)OCC)c2C)c1C
InChIInChI=1S/C26H36N2O8/c1-9-33-23(29)19-15(5)27(16(6)20(19)24(30)34-10-2)13-14-28-17(7)21(25(31)35-11-3)22(18(28)8)26(32)36-12-4/h9-14H2,1-8H3
InChIKeyLPSVSMWQRIEQQY-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.93
Rot. Bonds11

About diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 3449169) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID3449169
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Namediethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCn2c(C)c(C(=O)OCC)c(C(=O)OCC)c2C)c1C
InChIInChI=1S/C26H36N2O8/c1-9-33-23(29)19-15(5)27(16(6)20(19)24(30)34-10-2)13-14-28-17(7)21(25(31)35-11-3)22(18(28)8)26(32)36-12-4/h9-14H2,1-8H3
InChIKeyLPSVSMWQRIEQQY-UHFFFAOYSA-N
XLogP3.93
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
Dimethyl 5-methyl-1H-pyrrolo(1,2-C)(1,3)thiazole-6,7-dicarboxylate
CID 2821331
dimethyl 5-methyl-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 2904929
ethyl 1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5236932
AS-9705
CID 2779822
Tetraethyl 1,1'-(1,4-phenylene)bis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate)
CID 3494754
2,5-Dimethyl-1-phenethyl-1H-pyrrole-3,4-dicarboxylic acid diethyl ester
CID 914940
(1-Methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 90672123
(1-Methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate
CID 90672124
Tetraethyl 1,1'-hexamethylenebis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate)
CID 3480061
methyl 4-formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2776538
1H-Pyrrole-3,4-dicarboxylic acid, 1-butyl-2,5-dimethyl-, dimethyl ester
CID 461159

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 3449169) is diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(CCn2c(C)c(C(=O)OCC)c(C(=O)OCC)c2C)c1C.
What is the InChIKey of diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is LPSVSMWQRIEQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-9-33-23(29)19-15(5)27(16(6)20(19)24(30)34-10-2)13-14-28-17(7)21(25(31)35-11-3)22(18(28)8)26(32)36-12-4/h9-14H2,1-8H3.
What are the key properties of diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 504.58 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 3449169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).