5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine

C11H18N2 — CID 170053202

IUPAC5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine
SMILESCC(C)(C)N1CCC2C=NC=C2C1
InChIInChI=1S/C11H18N2/c1-11(2,3)13-5-4-9-6-12-7-10(9)8-13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyNYLFTGXCSBCEDP-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.08
Rot. Bonds

About 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine

5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine (PubChem CID 170053202) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine
PubChem CID170053202
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine
SMILESCC(C)(C)N1CCC2C=NC=C2C1
InChIInChI=1S/C11H18N2/c1-11(2,3)13-5-4-9-6-12-7-10(9)8-13/h6-7,9H,4-5,8H2,1-3H3
InChIKeyNYLFTGXCSBCEDP-UHFFFAOYSA-N
XLogP2.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine?
The IUPAC name of 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine (CID 170053202) is 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine is CC(C)(C)N1CCC2C=NC=C2C1.
What is the InChIKey of 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine?
The InChIKey is NYLFTGXCSBCEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-11(2,3)13-5-4-9-6-12-7-10(9)8-13/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine?
5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine has a molecular weight of 178.28 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 170053202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).