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

C12H21NO — CID 160676471

IUPAC4,5-ditert-butyl-2,4-dihydropyrrol-3-one
SMILESCC(C)(C)C1=NCC(=O)C1C(C)(C)C
InChIInChI=1S/C12H21NO/c1-11(2,3)9-8(14)7-13-10(9)12(4,5)6/h9H,7H2,1-6H3
InChIKeyCYMXWOLAEGGBHH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds

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

4,5-ditert-butyl-2,4-dihydropyrrol-3-one (PubChem CID 160676471) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4,5-ditert-butyl-2,4-dihydropyrrol-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-2,4-dihydropyrrol-3-one
PubChem CID160676471
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4,5-ditert-butyl-2,4-dihydropyrrol-3-one
SMILESCC(C)(C)C1=NCC(=O)C1C(C)(C)C
InChIInChI=1S/C12H21NO/c1-11(2,3)9-8(14)7-13-10(9)12(4,5)6/h9H,7H2,1-6H3
InChIKeyCYMXWOLAEGGBHH-UHFFFAOYSA-N
XLogP2.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-4,5-dimethyl-3-azabicyclo[3.2.0]hept-3-en-6-one
CID 131021996
5-Propan-2-yl-2,4-dihydropyrrol-3-one
CID 57891926
2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)ethanone
CID 67320697
3-(C-methyl-N-propylcarbonimidoyl)hexan-2-one
CID 118001967
4-(2-Ethylhexylimino)pentan-2-one
CID 118001969
5-Tert-butyl-2,4-dihydropyrrol-3-one
CID 118593068
4-ethyl-4,5-dimethyl-2-propan-2-yl-2H-pyrrol-3-one
CID 142945871
5,6-dimethyl-4,5-dihydro-2H-pyridin-3-one
CID 148581047
1-(Butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 148791418
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,2,5-trimethylhexan-3-one
CID 149575909

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2,4-dihydropyrrol-3-one?
The IUPAC name of 4,5-ditert-butyl-2,4-dihydropyrrol-3-one (CID 160676471) is 4,5-ditert-butyl-2,4-dihydropyrrol-3-one.
What is the SMILES notation for 4,5-ditert-butyl-2,4-dihydropyrrol-3-one?
The canonical SMILES for 4,5-ditert-butyl-2,4-dihydropyrrol-3-one is CC(C)(C)C1=NCC(=O)C1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-2,4-dihydropyrrol-3-one?
The InChIKey is CYMXWOLAEGGBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)9-8(14)7-13-10(9)12(4,5)6/h9H,7H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-2,4-dihydropyrrol-3-one?
4,5-ditert-butyl-2,4-dihydropyrrol-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2,4-dihydropyrrol-3-one is sourced from PubChem (CID 160676471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).