2-tert-butyl-1-methylpyrazolidin-3-one

C8H16N2O — CID 58268771

IUPAC2-tert-butyl-1-methylpyrazolidin-3-one
SMILESCN1CCC(=O)N1C(C)(C)C
InChIInChI=1S/C8H16N2O/c1-8(2,3)10-7(11)5-6-9(10)4/h5-6H2,1-4H3
InChIKeySMEZFDQUSYKKPY-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.86
Rot. Bonds

About 2-tert-butyl-1-methylpyrazolidin-3-one

2-tert-butyl-1-methylpyrazolidin-3-one (PubChem CID 58268771) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-tert-butyl-1-methylpyrazolidin-3-one.

Molecular Properties

Compound Name2-tert-butyl-1-methylpyrazolidin-3-one
PubChem CID58268771
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name2-tert-butyl-1-methylpyrazolidin-3-one
SMILESCN1CCC(=O)N1C(C)(C)C
InChIInChI=1S/C8H16N2O/c1-8(2,3)10-7(11)5-6-9(10)4/h5-6H2,1-4H3
InChIKeySMEZFDQUSYKKPY-UHFFFAOYSA-N
XLogP0.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methylpyrazolidin-3-one?
The IUPAC name of 2-tert-butyl-1-methylpyrazolidin-3-one (CID 58268771) is 2-tert-butyl-1-methylpyrazolidin-3-one.
What is the SMILES notation for 2-tert-butyl-1-methylpyrazolidin-3-one?
The canonical SMILES for 2-tert-butyl-1-methylpyrazolidin-3-one is CN1CCC(=O)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methylpyrazolidin-3-one?
The InChIKey is SMEZFDQUSYKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-8(2,3)10-7(11)5-6-9(10)4/h5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-1-methylpyrazolidin-3-one?
2-tert-butyl-1-methylpyrazolidin-3-one has a molecular weight of 156.23 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methylpyrazolidin-3-one is sourced from PubChem (CID 58268771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).