3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one

C8H13NO3 — CID 141361110

IUPAC3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one
SMILESCCC1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C8H13NO3/c1-3-5-7(11)6(4(2)10)8(12)9-5/h5-7,11H,3H2,1-2H3,(H,9,12)
InChIKeyXGYOIETYCCNPHJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.54
Rot. Bonds2

About 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one

3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one (PubChem CID 141361110) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one
PubChem CID141361110
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one
SMILESCCC1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C8H13NO3/c1-3-5-7(11)6(4(2)10)8(12)9-5/h5-7,11H,3H2,1-2H3,(H,9,12)
InChIKeyXGYOIETYCCNPHJ-UHFFFAOYSA-N
XLogP-0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.54
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-ethyl-4-hydroxypyrrolidin-2-one?
The IUPAC name of 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one (CID 141361110) is 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one is CCC1NC(=O)C(C(C)=O)C1O.
What is the InChIKey of 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one?
The InChIKey is XGYOIETYCCNPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-7(11)6(4(2)10)8(12)9-5/h5-7,11H,3H2,1-2H3,(H,9,12).
What are the key properties of 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one?
3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one has a molecular weight of 171.20 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethyl-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 141361110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).