4,5-ditert-butyl-2-propyl-3H-pyrrole

C15H27N — CID 20773256

IUPAC4,5-ditert-butyl-2-propyl-3H-pyrrole
SMILESCCCC1=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C15H27N/c1-8-9-11-10-12(14(2,3)4)13(16-11)15(5,6)7/h8-10H2,1-7H3
InChIKeyXITVTHISSRHVSN-UHFFFAOYSA-N
MW221.39 g/mol
LogP4.98
Rot. Bonds2

About 4,5-ditert-butyl-2-propyl-3H-pyrrole

4,5-ditert-butyl-2-propyl-3H-pyrrole (PubChem CID 20773256) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-propyl-3H-pyrrole.

Molecular Properties

Compound Name4,5-ditert-butyl-2-propyl-3H-pyrrole
PubChem CID20773256
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name4,5-ditert-butyl-2-propyl-3H-pyrrole
SMILESCCCC1=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C15H27N/c1-8-9-11-10-12(14(2,3)4)13(16-11)15(5,6)7/h8-10H2,1-7H3
InChIKeyXITVTHISSRHVSN-UHFFFAOYSA-N
XLogP4.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Tert-butyl-6-methyl-2-(trifluoromethyl)-3,4-dihydropyridine
CID 143994943
2-tert-butyl-4,5-dimethyl-3H-pyrrole
CID 21050596
2-propan-2-yl-4,5,6,7-tetrahydro-3H-indole
CID 58032103
2,3,3,4,4,5,6-Heptamethylpyridine
CID 58108493
2-methyl-4,5-di(propan-2-yl)-3H-pyrrole
CID 58201783
2-(2,4-Dimethylpentan-2-yl)-5-methyl-3,4-dihydropyrrol-4-ide;ruthenium(1+)
CID 58746480
2,4,5-tri(propan-2-yl)-3H-pyrrole
CID 59300719
4,5-ditert-butyl-2-methyl-3H-pyrrole
CID 59636879
4-methyl-2,5-di(propan-2-yl)-3H-pyrrole
CID 68404428
15,16-Dimethyl-14-azabicyclo[11.3.0]hexadeca-1(13),14-diene
CID 70828298
15-Ethyl-16-methyl-14-azabicyclo[11.3.0]hexadeca-1(13),14-diene
CID 70828426
2,3,4,4,5,6-Hexamethyl-3-pentylpyridine
CID 89531806

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-propyl-3H-pyrrole?
The IUPAC name of 4,5-ditert-butyl-2-propyl-3H-pyrrole (CID 20773256) is 4,5-ditert-butyl-2-propyl-3H-pyrrole.
What is the SMILES notation for 4,5-ditert-butyl-2-propyl-3H-pyrrole?
The canonical SMILES for 4,5-ditert-butyl-2-propyl-3H-pyrrole is CCCC1=NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 4,5-ditert-butyl-2-propyl-3H-pyrrole?
The InChIKey is XITVTHISSRHVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-8-9-11-10-12(14(2,3)4)13(16-11)15(5,6)7/h8-10H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-2-propyl-3H-pyrrole?
4,5-ditert-butyl-2-propyl-3H-pyrrole has a molecular weight of 221.39 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-propyl-3H-pyrrole is sourced from PubChem (CID 20773256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).