3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole

C10H17N — CID 153112334

IUPAC3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole
SMILES[2H]C([2H])([2H])CC1=C(C(C)(C)C)CN=C1
InChIInChI=1S/C10H17N/c1-5-8-6-11-7-9(8)10(2,3)4/h6H,5,7H2,1-4H3/i1D3
InChIKeyVTEFOGGCZPZYSX-FIBGUPNXSA-N
MW154.27 g/mol
LogP2.82
Rot. Bonds2

About 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole

3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole (PubChem CID 153112334) has the molecular formula C10H17N and a molecular weight of 154.27 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole
PubChem CID153112334
Molecular FormulaC10H17N
Molecular Weight154.27 g/mol
Exact Mass154.15
IUPAC Name3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole
SMILES[2H]C([2H])([2H])CC1=C(C(C)(C)C)CN=C1
InChIInChI=1S/C10H17N/c1-5-8-6-11-7-9(8)10(2,3)4/h6H,5,7H2,1-4H3/i1D3
InChIKeyVTEFOGGCZPZYSX-FIBGUPNXSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-3-(trifluoromethyl)-2H-pyrrole
CID 89982332
3-tert-butyl-4-fluoro-2H-pyrrole
CID 165001864
3,4-di(propan-2-yl)-2H-pyrrole
CID 22891106
4-methyl-3-propan-2-yl-2H-pyrrole
CID 57904044
3,4-ditert-butyl-2H-pyrrole
CID 58099971
4-tert-butyl-3-ethyl-2H-pyrrole
CID 58477473
4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole
CID 58477488
4-Tert-butyl-2,3-dihydropyrrol-3-ide;tungsten
CID 59058980
4-tert-butyl-2H-pyrrole
CID 59058981
3-tert-butyl-2H-pyrrole
CID 59553920
3,3,4,5-tetramethyl-2H-pyridine
CID 70245539
(E)-N,2,3,4,4-pentamethylpent-2-en-1-imine
CID 89207550

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole?
The IUPAC name of 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole (CID 153112334) is 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole.
What is the SMILES notation for 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole?
The canonical SMILES for 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole is [2H]C([2H])([2H])CC1=C(C(C)(C)C)CN=C1.
What is the InChIKey of 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole?
The InChIKey is VTEFOGGCZPZYSX-FIBGUPNXSA-N. The full InChI is InChI=1S/C10H17N/c1-5-8-6-11-7-9(8)10(2,3)4/h6H,5,7H2,1-4H3/i1D3.
What are the key properties of 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole?
3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole has a molecular weight of 154.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole is sourced from PubChem (CID 153112334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).