3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole

C11H17N — CID 157234042

IUPAC3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole
SMILESCC(C)(C)C1=C2CCCC2=NC1
InChIInChI=1S/C11H17N/c1-11(2,3)9-7-12-10-6-4-5-8(9)10/h4-7H2,1-3H3
InChIKeyAUKVQQWAIOLKJI-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.97
Rot. Bonds

About 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole

3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole (PubChem CID 157234042) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole.

Molecular Properties

Compound Name3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole
PubChem CID157234042
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole
SMILESCC(C)(C)C1=C2CCCC2=NC1
InChIInChI=1S/C11H17N/c1-11(2,3)9-7-12-10-6-4-5-8(9)10/h4-7H2,1-3H3
InChIKeyAUKVQQWAIOLKJI-UHFFFAOYSA-N
XLogP2.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole?
The IUPAC name of 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole (CID 157234042) is 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole.
What is the SMILES notation for 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole?
The canonical SMILES for 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole is CC(C)(C)C1=C2CCCC2=NC1.
What is the InChIKey of 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole?
The InChIKey is AUKVQQWAIOLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-11(2,3)9-7-12-10-6-4-5-8(9)10/h4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole?
3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole has a molecular weight of 163.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4,5,6-tetrahydrocyclopenta[b]pyrrole is sourced from PubChem (CID 157234042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).