ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate

C10H14N2O2 — CID 18953638

IUPACethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CC2=C(C1)NCC=C2
InChIInChI=1S/C10H14N2O2/c1-2-14-10(13)12-6-8-4-3-5-11-9(8)7-12/h3-4,11H,2,5-7H2,1H3
InChIKeyBEEGFGPLJRGJPK-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.87
Rot. Bonds1

About ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate

ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 18953638) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID18953638
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CC2=C(C1)NCC=C2
InChIInChI=1S/C10H14N2O2/c1-2-14-10(13)12-6-8-4-3-5-11-9(8)7-12/h3-4,11H,2,5-7H2,1H3
InChIKeyBEEGFGPLJRGJPK-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 18953638) is ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)N1CC2=C(C1)NCC=C2.
What is the InChIKey of ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is BEEGFGPLJRGJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-14-10(13)12-6-8-4-3-5-11-9(8)7-12/h3-4,11H,2,5-7H2,1H3.
What are the key properties of ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 18953638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).