tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate

C12H14N2O2 — CID 141172846

IUPACtert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C2C=NC=C2C1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)9-4-8-5-13-7-10(8)14-6-9/h5-7H,4H2,1-3H3
InChIKeyUPZSPWOEZSMQKA-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate

tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 141172846) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID141172846
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C2C=NC=C2C1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)9-4-8-5-13-7-10(8)14-6-9/h5-7H,4H2,1-3H3
InChIKeyUPZSPWOEZSMQKA-UHFFFAOYSA-N
XLogP2.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 141172846) is tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate is CC(C)(C)OC(=O)C1=CN=C2C=NC=C2C1.
What is the InChIKey of tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is UPZSPWOEZSMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)9-4-8-5-13-7-10(8)14-6-9/h5-7H,4H2,1-3H3.
What are the key properties of tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 141172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).