4-acetyl-1-benzylpyrrolidin-3-one

C13H15NO2 — CID 73010900

IUPAC4-acetyl-1-benzylpyrrolidin-3-one
SMILESCC(=O)C1CN(Cc2ccccc2)CC1=O
InChIInChI=1S/C13H15NO2/c1-10(15)12-8-14(9-13(12)16)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKeySQTJLXBQYNMQRD-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.28
Rot. Bonds3

About 4-acetyl-1-benzylpyrrolidin-3-one

4-acetyl-1-benzylpyrrolidin-3-one (PubChem CID 73010900) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-acetyl-1-benzylpyrrolidin-3-one.

Molecular Properties

Compound Name4-acetyl-1-benzylpyrrolidin-3-one
PubChem CID73010900
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-acetyl-1-benzylpyrrolidin-3-one
SMILESCC(=O)C1CN(Cc2ccccc2)CC1=O
InChIInChI=1S/C13H15NO2/c1-10(15)12-8-14(9-13(12)16)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKeySQTJLXBQYNMQRD-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
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 4-acetyl-1-benzylpyrrolidin-3-one?
The IUPAC name of 4-acetyl-1-benzylpyrrolidin-3-one (CID 73010900) is 4-acetyl-1-benzylpyrrolidin-3-one.
What is the SMILES notation for 4-acetyl-1-benzylpyrrolidin-3-one?
The canonical SMILES for 4-acetyl-1-benzylpyrrolidin-3-one is CC(=O)C1CN(Cc2ccccc2)CC1=O.
What is the InChIKey of 4-acetyl-1-benzylpyrrolidin-3-one?
The InChIKey is SQTJLXBQYNMQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(15)12-8-14(9-13(12)16)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3.
What are the key properties of 4-acetyl-1-benzylpyrrolidin-3-one?
4-acetyl-1-benzylpyrrolidin-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-benzylpyrrolidin-3-one is sourced from PubChem (CID 73010900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).