3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one

C10H17NO3 — CID 59842042

IUPAC3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one
SMILESCCC(C)C1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C10H17NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-9,13H,4H2,1-3H3,(H,11,14)
InChIKeyPYAGKLUDTOOAGN-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.10
Rot. Bonds3

About 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one

3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one (PubChem CID 59842042) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one
PubChem CID59842042
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one
SMILESCCC(C)C1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C10H17NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-9,13H,4H2,1-3H3,(H,11,14)
InChIKeyPYAGKLUDTOOAGN-UHFFFAOYSA-N
XLogP0.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one?
The IUPAC name of 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one (CID 59842042) is 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one is CCC(C)C1NC(=O)C(C(C)=O)C1O.
What is the InChIKey of 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one?
The InChIKey is PYAGKLUDTOOAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-9,13H,4H2,1-3H3,(H,11,14).
What are the key properties of 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one?
3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 59842042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).