3,4-ditert-butyl-1-methylpyrrolidin-2-one

C13H25NO — CID 58739131

IUPAC3,4-ditert-butyl-1-methylpyrrolidin-2-one
SMILESCN1CC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C13H25NO/c1-12(2,3)9-8-14(7)11(15)10(9)13(4,5)6/h9-10H,8H2,1-7H3
InChIKeyCOJBJTXRBIRBNS-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.78
Rot. Bonds

About 3,4-ditert-butyl-1-methylpyrrolidin-2-one

3,4-ditert-butyl-1-methylpyrrolidin-2-one (PubChem CID 58739131) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methylpyrrolidin-2-one
PubChem CID58739131
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3,4-ditert-butyl-1-methylpyrrolidin-2-one
SMILESCN1CC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C13H25NO/c1-12(2,3)9-8-14(7)11(15)10(9)13(4,5)6/h9-10H,8H2,1-7H3
InChIKeyCOJBJTXRBIRBNS-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Ethyl-3-isopropylpyrrolidin-2-one
CID 10606999
4-tert-Butylpyrrolidin-2-one
CID 20792996
Valproyl-2-pyrrolidinone
CID 129151
1-(2-Ethylhexyl)pyrrolidin-2-one
CID 15350951
2-Methyl-2-azaspiro[4.4]nonan-1-one
CID 12509311
1,3,4,5-Tetramethylpyrrolidin-2-one
CID 14767583
Diethyl-2-pyrrolidinone
CID 58939186
N-(2-ethyl)hexylbutyrolactam
CID 67293747
1-Tert-butyl-4-ethylpyrrolidin-2-one
CID 85681495
1-Tert-butyl-4-propan-2-ylpyrrolidin-2-one
CID 85681497
(4R)-4-ethyl-1-methylpyrrolidin-2-one
CID 93499522
5-Methyl-2-(trifluoromethyl)-5-azaspiro[2.4]heptan-4-one
CID 10679320

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-methylpyrrolidin-2-one?
The IUPAC name of 3,4-ditert-butyl-1-methylpyrrolidin-2-one (CID 58739131) is 3,4-ditert-butyl-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3,4-ditert-butyl-1-methylpyrrolidin-2-one?
The canonical SMILES for 3,4-ditert-butyl-1-methylpyrrolidin-2-one is CN1CC(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-methylpyrrolidin-2-one?
The InChIKey is COJBJTXRBIRBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2,3)9-8-14(7)11(15)10(9)13(4,5)6/h9-10H,8H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methylpyrrolidin-2-one?
3,4-ditert-butyl-1-methylpyrrolidin-2-one has a molecular weight of 211.35 g/mol, XLogP of 2.78, 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-methylpyrrolidin-2-one is sourced from PubChem (CID 58739131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).