3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one

C13H23NO — CID 23592086

IUPAC3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-12(2,3)9-8-14(7)11(15)10(9)13(4,5)6/h8H2,1-7H3
InChIKeyQKUBMRYISBGDKB-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds

About 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one

3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one (PubChem CID 23592086) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one
PubChem CID23592086
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-12(2,3)9-8-14(7)11(15)10(9)13(4,5)6/h8H2,1-7H3
InChIKeyQKUBMRYISBGDKB-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one (CID 23592086) is 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one is CN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one?
The InChIKey is QKUBMRYISBGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-12(2,3)9-8-14(7)11(15)10(9)13(4,5)6/h8H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one?
3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 23592086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).