6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate

C18H20N2O4 — CID 138754250

IUPAC6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc2c([nH]1)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H20N2O4/c1-2-23-17(21)15-10-14-8-9-20(11-16(14)19-15)18(22)24-12-13-6-4-3-5-7-13/h3-7,10,19H,2,8-9,11-12H2,1H3
InChIKeyXPALJCQZZKEATL-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.89
Rot. Bonds4

About 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate

6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate (PubChem CID 138754250) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate
PubChem CID138754250
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc2c([nH]1)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H20N2O4/c1-2-23-17(21)15-10-14-8-9-20(11-16(14)19-15)18(22)24-12-13-6-4-3-5-7-13/h3-7,10,19H,2,8-9,11-12H2,1H3
InChIKeyXPALJCQZZKEATL-UHFFFAOYSA-N
XLogP2.89
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate (CID 138754250) is 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate is CCOC(=O)c1cc2c([nH]1)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate?
The InChIKey is XPALJCQZZKEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-23-17(21)15-10-14-8-9-20(11-16(14)19-15)18(22)24-12-13-6-4-3-5-7-13/h3-7,10,19H,2,8-9,11-12H2,1H3.
What are the key properties of 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate?
6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 138754250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).