4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole

C12H21N — CID 89377622

IUPAC4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole
SMILESCc1c(C(C)(C)C)c[nH]c1C(C)C
InChIInChI=1S/C12H21N/c1-8(2)11-9(3)10(7-13-11)12(4,5)6/h7-8,13H,1-6H3
InChIKeyCUBWIQRVQYZMGV-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.74
Rot. Bonds1

About 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole

4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole (PubChem CID 89377622) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole
PubChem CID89377622
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole
SMILESCc1c(C(C)(C)C)c[nH]c1C(C)C
InChIInChI=1S/C12H21N/c1-8(2)11-9(3)10(7-13-11)12(4,5)6/h7-8,13H,1-6H3
InChIKeyCUBWIQRVQYZMGV-UHFFFAOYSA-N
XLogP3.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole?
The IUPAC name of 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole (CID 89377622) is 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole.
What is the SMILES notation for 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole?
The canonical SMILES for 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole is Cc1c(C(C)(C)C)c[nH]c1C(C)C.
What is the InChIKey of 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole?
The InChIKey is CUBWIQRVQYZMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-8(2)11-9(3)10(7-13-11)12(4,5)6/h7-8,13H,1-6H3.
What are the key properties of 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole?
4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-2-propan-2-yl-1H-pyrrole is sourced from PubChem (CID 89377622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).