(3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione

C9H13NO3 — CID 163023732

IUPAC(3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
SMILESCC(=O)[C@H]1C(=O)N[C@@H](C(C)C)C1=O
InChIInChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)/t6-,7+/m1/s1
InChIKeyGBTIOVXDLJPTEH-RQJHMYQMSA-N
MW183.21 g/mol
LogP-0.08
Rot. Bonds2

About (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione

(3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione (PubChem CID 163023732) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
PubChem CID163023732
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
SMILESCC(=O)[C@H]1C(=O)N[C@@H](C(C)C)C1=O
InChIInChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)/t6-,7+/m1/s1
InChIKeyGBTIOVXDLJPTEH-RQJHMYQMSA-N
XLogP-0.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.08
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-propan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione (CID 163023732) is (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione is CC(=O)[C@H]1C(=O)N[C@@H](C(C)C)C1=O.
What is the InChIKey of (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
The InChIKey is GBTIOVXDLJPTEH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)/t6-,7+/m1/s1.
What are the key properties of (3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
(3R,5S)-3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione has a molecular weight of 183.21 g/mol, XLogP of -0.08, 2 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-propan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 163023732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).