1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine

C11H18N2 — CID 59140368

IUPAC1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)N1CCCC2=C1CN=C2
InChIInChI=1S/C11H18N2/c1-11(2,3)13-6-4-5-9-7-12-8-10(9)13/h7H,4-6,8H2,1-3H3
InChIKeyKUQCSASZYDBAGH-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.22
Rot. Bonds

About 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine

1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine (PubChem CID 59140368) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine
PubChem CID59140368
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)N1CCCC2=C1CN=C2
InChIInChI=1S/C11H18N2/c1-11(2,3)13-6-4-5-9-7-12-8-10(9)13/h7H,4-6,8H2,1-3H3
InChIKeyKUQCSASZYDBAGH-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine (CID 59140368) is 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine is CC(C)(C)N1CCCC2=C1CN=C2.
What is the InChIKey of 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine?
The InChIKey is KUQCSASZYDBAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-11(2,3)13-6-4-5-9-7-12-8-10(9)13/h7H,4-6,8H2,1-3H3.
What are the key properties of 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine?
1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine has a molecular weight of 178.28 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4,7-tetrahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 59140368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).