5-tert-butyl-3,4-dihydropyrrol-2-one

C8H13NO — CID 59464002

IUPAC5-tert-butyl-3,4-dihydropyrrol-2-one
SMILESCC(C)(C)C1=NC(=O)CC1
InChIInChI=1S/C8H13NO/c1-8(2,3)6-4-5-7(10)9-6/h4-5H2,1-3H3
InChIKeyBEXOFCJAKHNQDC-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.79
Rot. Bonds

About 5-tert-butyl-3,4-dihydropyrrol-2-one

5-tert-butyl-3,4-dihydropyrrol-2-one (PubChem CID 59464002) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5-tert-butyl-3,4-dihydropyrrol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3,4-dihydropyrrol-2-one
PubChem CID59464002
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5-tert-butyl-3,4-dihydropyrrol-2-one
SMILESCC(C)(C)C1=NC(=O)CC1
InChIInChI=1S/C8H13NO/c1-8(2,3)6-4-5-7(10)9-6/h4-5H2,1-3H3
InChIKeyBEXOFCJAKHNQDC-UHFFFAOYSA-N
XLogP1.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-tert-butyl-3,4-dihydropyrrol-2-one 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 5-tert-butyl-3,4-dihydropyrrol-2-one?
The IUPAC name of 5-tert-butyl-3,4-dihydropyrrol-2-one (CID 59464002) is 5-tert-butyl-3,4-dihydropyrrol-2-one.
What is the SMILES notation for 5-tert-butyl-3,4-dihydropyrrol-2-one?
The canonical SMILES for 5-tert-butyl-3,4-dihydropyrrol-2-one is CC(C)(C)C1=NC(=O)CC1.
What is the InChIKey of 5-tert-butyl-3,4-dihydropyrrol-2-one?
The InChIKey is BEXOFCJAKHNQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(2,3)6-4-5-7(10)9-6/h4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-3,4-dihydropyrrol-2-one?
5-tert-butyl-3,4-dihydropyrrol-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,4-dihydropyrrol-2-one is sourced from PubChem (CID 59464002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).