2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole

C15H29N — CID 59616715

IUPAC2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)N1C(C(C)(C)C)C=CC1C(C)(C)C
InChIInChI=1S/C15H29N/c1-11(2)16-12(14(3,4)5)9-10-13(16)15(6,7)8/h9-13H,1-8H3
InChIKeyKOZDREVHECGPST-UHFFFAOYSA-N
MW223.40 g/mol
LogP4.10
Rot. Bonds1

About 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole

2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole (PubChem CID 59616715) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole
PubChem CID59616715
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)N1C(C(C)(C)C)C=CC1C(C)(C)C
InChIInChI=1S/C15H29N/c1-11(2)16-12(14(3,4)5)9-10-13(16)15(6,7)8/h9-13H,1-8H3
InChIKeyKOZDREVHECGPST-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole (CID 59616715) is 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole is CC(C)N1C(C(C)(C)C)C=CC1C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is KOZDREVHECGPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-11(2)16-12(14(3,4)5)9-10-13(16)15(6,7)8/h9-13H,1-8H3.
What are the key properties of 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole?
2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 223.40 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 59616715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).