tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate

C12H14N2O2 — CID 21481082

IUPACtert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cccnc21
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14/h4-8H,1-3H3
InChIKeySGZMGGUBXZBVPJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.82
Rot. Bonds

About tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 21481082) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID21481082
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cccnc21
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14/h4-8H,1-3H3
InChIKeySGZMGGUBXZBVPJ-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate (CID 21481082) is tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cccnc21.
What is the InChIKey of tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is SGZMGGUBXZBVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14/h4-8H,1-3H3.
What are the key properties of tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 21481082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).