tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate

C11H17N3O2 — CID 70377975

IUPACtert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCc2[nH]cnc21
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)9-8-7(4-5-12-9)13-6-14-8/h6,9,12H,4-5H2,1-3H3,(H,13,14)
InChIKeyIWFKUNJRLKERSO-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.94
Rot. Bonds1

About tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate

tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate (PubChem CID 70377975) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate
PubChem CID70377975
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nametert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCc2[nH]cnc21
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)9-8-7(4-5-12-9)13-6-14-8/h6,9,12H,4-5H2,1-3H3,(H,13,14)
InChIKeyIWFKUNJRLKERSO-UHFFFAOYSA-N
XLogP0.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate (CID 70377975) is tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate is CC(C)(C)OC(=O)C1NCCc2[nH]cnc21.
What is the InChIKey of tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate?
The InChIKey is IWFKUNJRLKERSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)9-8-7(4-5-12-9)13-6-14-8/h6,9,12H,4-5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate?
tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylate is sourced from PubChem (CID 70377975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).