5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole

C15H27N — CID 122694994

IUPAC5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole
SMILESCC(C)(C)C1=NCC=C1C(C)(C)C(C)(C)C
InChIInChI=1S/C15H27N/c1-13(2,3)12-11(9-10-16-12)15(7,8)14(4,5)6/h9H,10H2,1-8H3
InChIKeyHGYXHNOCVPWRDS-UHFFFAOYSA-N
MW221.39 g/mol
LogP4.49
Rot. Bonds1

About 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole

5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole (PubChem CID 122694994) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole
PubChem CID122694994
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole
SMILESCC(C)(C)C1=NCC=C1C(C)(C)C(C)(C)C
InChIInChI=1S/C15H27N/c1-13(2,3)12-11(9-10-16-12)15(7,8)14(4,5)6/h9H,10H2,1-8H3
InChIKeyHGYXHNOCVPWRDS-UHFFFAOYSA-N
XLogP4.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole?
The IUPAC name of 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole (CID 122694994) is 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole.
What is the SMILES notation for 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole?
The canonical SMILES for 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole is CC(C)(C)C1=NCC=C1C(C)(C)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole?
The InChIKey is HGYXHNOCVPWRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-13(2,3)12-11(9-10-16-12)15(7,8)14(4,5)6/h9H,10H2,1-8H3.
What are the key properties of 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole?
5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole has a molecular weight of 221.39 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole is sourced from PubChem (CID 122694994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).