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

C15H29NO — CID 59067689

IUPAC3,4-ditert-butyl-1-propylpyrrolidin-2-one
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C15H29NO/c1-8-9-16-10-11(14(2,3)4)12(13(16)17)15(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyPOBFSWDCIXFSLO-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.56
Rot. Bonds2

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

3,4-ditert-butyl-1-propylpyrrolidin-2-one (PubChem CID 59067689) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propylpyrrolidin-2-one
PubChem CID59067689
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name3,4-ditert-butyl-1-propylpyrrolidin-2-one
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C15H29NO/c1-8-9-16-10-11(14(2,3)4)12(13(16)17)15(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyPOBFSWDCIXFSLO-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.56
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
N,N,2,2-Tetraethyl-3-methylbutyramide
CID 3016602

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propylpyrrolidin-2-one?
The IUPAC name of 3,4-ditert-butyl-1-propylpyrrolidin-2-one (CID 59067689) is 3,4-ditert-butyl-1-propylpyrrolidin-2-one.
What is the SMILES notation for 3,4-ditert-butyl-1-propylpyrrolidin-2-one?
The canonical SMILES for 3,4-ditert-butyl-1-propylpyrrolidin-2-one is CCCN1CC(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-propylpyrrolidin-2-one?
The InChIKey is POBFSWDCIXFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-8-9-16-10-11(14(2,3)4)12(13(16)17)15(5,6)7/h11-12H,8-10H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propylpyrrolidin-2-one?
3,4-ditert-butyl-1-propylpyrrolidin-2-one has a molecular weight of 239.40 g/mol, XLogP of 3.56, 2 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-propylpyrrolidin-2-one is sourced from PubChem (CID 59067689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).