3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one

C9H15NO3 — CID 141342333

IUPAC3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(C(C)C)C1O
InChIInChI=1S/C9H15NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-8,12H,1-3H3,(H,10,13)
InChIKeyUHQWJMVRMNXYND-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.29
Rot. Bonds2

About 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one

3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one (PubChem CID 141342333) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one
PubChem CID141342333
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(C(C)C)C1O
InChIInChI=1S/C9H15NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-8,12H,1-3H3,(H,10,13)
InChIKeyUHQWJMVRMNXYND-UHFFFAOYSA-N
XLogP-0.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.29
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-4-hydroxy-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one (CID 141342333) is 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one is CC(=O)C1C(=O)NC(C(C)C)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is UHQWJMVRMNXYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-8,12H,1-3H3,(H,10,13).
What are the key properties of 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one?
3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 185.22 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 141342333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).