5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole

C9H17N — CID 55264230

IUPAC5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole
SMILESCC1CCN=C1C(C)(C)C
InChIInChI=1S/C9H17N/c1-7-5-6-10-8(7)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeySWUXPYQSSNOGDC-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.51
Rot. Bonds

About 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole

5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole (PubChem CID 55264230) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole
PubChem CID55264230
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole
SMILESCC1CCN=C1C(C)(C)C
InChIInChI=1S/C9H17N/c1-7-5-6-10-8(7)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeySWUXPYQSSNOGDC-UHFFFAOYSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole (CID 55264230) is 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole is CC1CCN=C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole?
The InChIKey is SWUXPYQSSNOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-7-5-6-10-8(7)9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole?
5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole has a molecular weight of 139.24 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 55264230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).