(3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione

C10H15NO3 — CID 129373411

IUPAC(3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)=O)C1=O
InChIInChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7+,8-/m0/s1
InChIKeyKLBSRSYHIIAQTG-ARDNSNSESA-N
MW197.23 g/mol
LogP0.31
Rot. Bonds3

About (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione

(3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione (PubChem CID 129373411) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione
PubChem CID129373411
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)=O)C1=O
InChIInChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7+,8-/m0/s1
InChIKeyKLBSRSYHIIAQTG-ARDNSNSESA-N
XLogP0.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
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 (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione?
The IUPAC name of (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione (CID 129373411) is (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione.
What is the SMILES notation for (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione?
The canonical SMILES for (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)=O)C1=O.
What is the InChIKey of (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione?
The InChIKey is KLBSRSYHIIAQTG-ARDNSNSESA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7+,8-/m0/s1.
What are the key properties of (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione?
(3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione has a molecular weight of 197.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione is sourced from PubChem (CID 129373411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).