1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one

C11H19NO2 — CID 139219096

IUPAC1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one
SMILESCCCC1=C(O)CN(C(C)(C)C)C1=O
InChIInChI=1S/C11H19NO2/c1-5-6-8-9(13)7-12(10(8)14)11(2,3)4/h13H,5-7H2,1-4H3
InChIKeyLTAAOAHKINAQTE-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.24
Rot. Bonds2

About 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one

1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one (PubChem CID 139219096) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one
PubChem CID139219096
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one
SMILESCCCC1=C(O)CN(C(C)(C)C)C1=O
InChIInChI=1S/C11H19NO2/c1-5-6-8-9(13)7-12(10(8)14)11(2,3)4/h13H,5-7H2,1-4H3
InChIKeyLTAAOAHKINAQTE-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one?
The IUPAC name of 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one (CID 139219096) is 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one?
The canonical SMILES for 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one is CCCC1=C(O)CN(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one?
The InChIKey is LTAAOAHKINAQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-8-9(13)7-12(10(8)14)11(2,3)4/h13H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one?
1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one has a molecular weight of 197.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-hydroxy-4-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 139219096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).