3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole

C11H17N — CID 159359545

IUPAC3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole
SMILES[2H]C1([2H])CC1([2H])C1=C(C(C)(C)C)CN=C1
InChIInChI=1S/C11H17N/c1-11(2,3)10-7-12-6-9(10)8-4-5-8/h6,8H,4-5,7H2,1-3H3/i4D2,8D
InChIKeyLIIXVSDTJPFHTL-ZBMIKOAMSA-N
MW166.28 g/mol
LogP2.82
Rot. Bonds1

About 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole

3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole (PubChem CID 159359545) has the molecular formula C11H17N and a molecular weight of 166.28 g/mol. Its IUPAC name is 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole
PubChem CID159359545
Molecular FormulaC11H17N
Molecular Weight166.28 g/mol
Exact Mass166.15
IUPAC Name3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole
SMILES[2H]C1([2H])CC1([2H])C1=C(C(C)(C)C)CN=C1
InChIInChI=1S/C11H17N/c1-11(2,3)10-7-12-6-9(10)8-4-5-8/h6,8H,4-5,7H2,1-3H3/i4D2,8D
InChIKeyLIIXVSDTJPFHTL-ZBMIKOAMSA-N
XLogP2.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole
CID 147086642
5-tert-butyl-3-cyclopropyl-4-fluoro-2H-pyrrole
CID 157262178
3,4-di(propan-2-yl)-2H-pyrrole
CID 22891106
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-3-(cyclopropylmethyl)-2H-pyrrole
CID 58477507
4-tert-butyl-3-cyclopropyl-2H-pyrrole
CID 89982336
4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
CID 118941247
4-tert-butyl-3-propan-2-yl-2H-pyrrole
CID 134237191
3-tert-butyl-4-cyclopropyl-2H-pyrrole
CID 148350237
3-tert-butyl-4-(2,2,2-trideuterioethyl)-2H-pyrrole
CID 153112334

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole?
The IUPAC name of 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole (CID 159359545) is 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole.
What is the SMILES notation for 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole?
The canonical SMILES for 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole is [2H]C1([2H])CC1([2H])C1=C(C(C)(C)C)CN=C1.
What is the InChIKey of 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole?
The InChIKey is LIIXVSDTJPFHTL-ZBMIKOAMSA-N. The full InChI is InChI=1S/C11H17N/c1-11(2,3)10-7-12-6-9(10)8-4-5-8/h6,8H,4-5,7H2,1-3H3/i4D2,8D.
What are the key properties of 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole?
3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole has a molecular weight of 166.28 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole is sourced from PubChem (CID 159359545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).