1,2-ditert-butyl-2,3-dihydropyrrole

C12H23N — CID 67678989

IUPAC1,2-ditert-butyl-2,3-dihydropyrrole
SMILESCC(C)(C)C1CC=CN1C(C)(C)C
InChIInChI=1S/C12H23N/c1-11(2,3)10-8-7-9-13(10)12(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyUEZSBCWZFAVHSZ-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.42
Rot. Bonds

About 1,2-ditert-butyl-2,3-dihydropyrrole

1,2-ditert-butyl-2,3-dihydropyrrole (PubChem CID 67678989) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1,2-ditert-butyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name1,2-ditert-butyl-2,3-dihydropyrrole
PubChem CID67678989
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1,2-ditert-butyl-2,3-dihydropyrrole
SMILESCC(C)(C)C1CC=CN1C(C)(C)C
InChIInChI=1S/C12H23N/c1-11(2,3)10-8-7-9-13(10)12(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyUEZSBCWZFAVHSZ-UHFFFAOYSA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,2-ditert-butyl-2,3-dihydropyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-2,3-dihydropyrrole?
The IUPAC name of 1,2-ditert-butyl-2,3-dihydropyrrole (CID 67678989) is 1,2-ditert-butyl-2,3-dihydropyrrole.
What is the SMILES notation for 1,2-ditert-butyl-2,3-dihydropyrrole?
The canonical SMILES for 1,2-ditert-butyl-2,3-dihydropyrrole is CC(C)(C)C1CC=CN1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-2,3-dihydropyrrole?
The InChIKey is UEZSBCWZFAVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-11(2,3)10-8-7-9-13(10)12(4,5)6/h7,9-10H,8H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-2,3-dihydropyrrole?
1,2-ditert-butyl-2,3-dihydropyrrole has a molecular weight of 181.32 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-2,3-dihydropyrrole is sourced from PubChem (CID 67678989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).