1,4-ditert-butylpyrrolidin-2-one

C12H23NO — CID 23591875

IUPAC1,4-ditert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C12H23NO/c1-11(2,3)9-7-10(14)13(8-9)12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyVJNGREYTJKYCPJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.68
Rot. Bonds

About 1,4-ditert-butylpyrrolidin-2-one

1,4-ditert-butylpyrrolidin-2-one (PubChem CID 23591875) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1,4-ditert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1,4-ditert-butylpyrrolidin-2-one
PubChem CID23591875
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1,4-ditert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C12H23NO/c1-11(2,3)9-7-10(14)13(8-9)12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyVJNGREYTJKYCPJ-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpyrrolidin-2-one?
The IUPAC name of 1,4-ditert-butylpyrrolidin-2-one (CID 23591875) is 1,4-ditert-butylpyrrolidin-2-one.
What is the SMILES notation for 1,4-ditert-butylpyrrolidin-2-one?
The canonical SMILES for 1,4-ditert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1,4-ditert-butylpyrrolidin-2-one?
The InChIKey is VJNGREYTJKYCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2,3)9-7-10(14)13(8-9)12(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 1,4-ditert-butylpyrrolidin-2-one?
1,4-ditert-butylpyrrolidin-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpyrrolidin-2-one is sourced from PubChem (CID 23591875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).