4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one

C10H15NO3 — CID 117065360

IUPAC4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCC[C@H](C)C1NC(=O)C([13C]([13CH3])=O)=C1O
InChIInChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8?/m0/s1/i3+1,6+1
InChIKeyCEIZFXOZIQNICU-IFOVEIDJSA-N
MW199.22 g/mol
LogP0.93
Rot. Bonds3

About 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one

4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 117065360) has the molecular formula C10H15NO3 and a molecular weight of 199.22 g/mol. Its IUPAC name is 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID117065360
Molecular FormulaC10H15NO3
Molecular Weight199.22 g/mol
Exact Mass199.11
IUPAC Name4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCC[C@H](C)C1NC(=O)C([13C]([13CH3])=O)=C1O
InChIInChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8?/m0/s1/i3+1,6+1
InChIKeyCEIZFXOZIQNICU-IFOVEIDJSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one (CID 117065360) is 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one is CC[C@H](C)C1NC(=O)C([13C]([13CH3])=O)=C1O.
What is the InChIKey of 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is CEIZFXOZIQNICU-IFOVEIDJSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8?/m0/s1/i3+1,6+1.
What are the key properties of 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one?
4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 199.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 117065360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).