3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

C11H18N2 — CID 158742169

IUPAC3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCC(C)(C)C1=NCC2=C1CNCC2
InChIInChI=1S/C11H18N2/c1-11(2,3)10-9-7-12-5-4-8(9)6-13-10/h12H,4-7H2,1-3H3
InChIKeyHZEMOCPULLXGNS-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.78
Rot. Bonds

About 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 158742169) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID158742169
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCC(C)(C)C1=NCC2=C1CNCC2
InChIInChI=1S/C11H18N2/c1-11(2,3)10-9-7-12-5-4-8(9)6-13-10/h12H,4-7H2,1-3H3
InChIKeyHZEMOCPULLXGNS-UHFFFAOYSA-N
XLogP1.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (CID 158742169) is 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is CC(C)(C)C1=NCC2=C1CNCC2.
What is the InChIKey of 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is HZEMOCPULLXGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-11(2,3)10-9-7-12-5-4-8(9)6-13-10/h12H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 178.28 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 158742169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).