4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole

C12H19N — CID 58477507

IUPAC4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole
SMILESCC(C)(C)C1=C(CC2CC2)CN=C1
InChIInChI=1S/C12H19N/c1-12(2,3)11-8-13-7-10(11)6-9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyQVGLMSLIFJPJBC-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds2

About 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole

4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole (PubChem CID 58477507) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole
PubChem CID58477507
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole
SMILESCC(C)(C)C1=C(CC2CC2)CN=C1
InChIInChI=1S/C12H19N/c1-12(2,3)11-8-13-7-10(11)6-9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyQVGLMSLIFJPJBC-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-3-(2-methylpropyl)-2H-pyrrole
CID 58477488
4-tert-butyl-3-cyclopropyl-2H-pyrrole
CID 89982336
4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
CID 118941247
5-Tert-butyl-1,4,5,6-tetrahydrocyclopenta[c]pyrrole
CID 129061175
4-tert-butyl-3-propan-2-yl-2H-pyrrole
CID 134237191
5-(2-Cyclopropylethyl)-4-methyl-2,3-dihydropyridine
CID 144628544
3-tert-butyl-4-cyclopropyl-2H-pyrrole
CID 148350237
3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole
CID 159359545
3-cyclopropyl-4-methyl-2H-pyrrole
CID 161178245
3-cyclopropyl-4,5-di(propan-2-yl)-2H-pyrrole
CID 166937927
3-cyclopropyl-4-propan-2-yl-2H-pyrrole
CID 170023224
4-methyl-2,3-di(propan-2-yl)-2H-pyrrole
CID 172182213

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole?
The IUPAC name of 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole (CID 58477507) is 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole is CC(C)(C)C1=C(CC2CC2)CN=C1.
What is the InChIKey of 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole?
The InChIKey is QVGLMSLIFJPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)11-8-13-7-10(11)6-9-4-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole?
4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(cyclopropylmethyl)-2H-pyrrole is sourced from PubChem (CID 58477507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).