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

C13H17N3O2 — CID 71748494

IUPACtert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN)c2cccnc21
InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7,14H2,1-3H3
InChIKeyOJSDFEXIAAQNQI-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.28
Rot. Bonds1

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

tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 71748494) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID71748494
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN)c2cccnc21
InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7,14H2,1-3H3
InChIKeyOJSDFEXIAAQNQI-UHFFFAOYSA-N
XLogP2.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 71748494) is tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN)c2cccnc21.
What is the InChIKey of tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is OJSDFEXIAAQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7,14H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 71748494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).