diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate

C20H22N2O4 — CID 10713109

IUPACdiethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1=CNC(C(=O)OCC)C1c1ccn(-c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-3-25-19(23)16-12-21-18(20(24)26-4-2)17(16)14-10-11-22(13-14)15-8-6-5-7-9-15/h5-13,17-18,21H,3-4H2,1-2H3
InChIKeyRGAFLCNNVFXBLH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.54
Rot. Bonds6

About diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate

diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate (PubChem CID 10713109) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate
PubChem CID10713109
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namediethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1=CNC(C(=O)OCC)C1c1ccn(-c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-3-25-19(23)16-12-21-18(20(24)26-4-2)17(16)14-10-11-22(13-14)15-8-6-5-7-9-15/h5-13,17-18,21H,3-4H2,1-2H3
InChIKeyRGAFLCNNVFXBLH-UHFFFAOYSA-N
XLogP2.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
CID 90957910
ethyl 3-phenyl-1,2-dihydrotriazole-4-carboxylate
CID 142316996
tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
CID 10698855
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 4-oxo-1-phenyl-2,3-dihydropyridine-2-carboxylate
CID 58819942
ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250588
(1-phenylpyrrol-3-yl) acetate
CID 174955696
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate (CID 10713109) is diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)C1=CNC(C(=O)OCC)C1c1ccn(-c2ccccc2)c1.
What is the InChIKey of diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RGAFLCNNVFXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-25-19(23)16-12-21-18(20(24)26-4-2)17(16)14-10-11-22(13-14)15-8-6-5-7-9-15/h5-13,17-18,21H,3-4H2,1-2H3.
What are the key properties of diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(1-phenylpyrrol-3-yl)-2,3-dihydro-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 10713109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).