1-(4-propan-2-ylphenyl)pyrrolidin-3-one

C13H17NO — CID 43314770

IUPAC1-(4-propan-2-ylphenyl)pyrrolidin-3-one
SMILESCC(C)c1ccc(N2CCC(=O)C2)cc1
InChIInChI=1S/C13H17NO/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(15)9-14/h3-6,10H,7-9H2,1-2H3
InChIKeyXPKLYSHVGYTRNH-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.59
Rot. Bonds2

About 1-(4-propan-2-ylphenyl)pyrrolidin-3-one

1-(4-propan-2-ylphenyl)pyrrolidin-3-one (PubChem CID 43314770) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)pyrrolidin-3-one
PubChem CID43314770
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-(4-propan-2-ylphenyl)pyrrolidin-3-one
SMILESCC(C)c1ccc(N2CCC(=O)C2)cc1
InChIInChI=1S/C13H17NO/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(15)9-14/h3-6,10H,7-9H2,1-2H3
InChIKeyXPKLYSHVGYTRNH-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)pyrrolidin-3-one?
The IUPAC name of 1-(4-propan-2-ylphenyl)pyrrolidin-3-one (CID 43314770) is 1-(4-propan-2-ylphenyl)pyrrolidin-3-one.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)pyrrolidin-3-one?
The canonical SMILES for 1-(4-propan-2-ylphenyl)pyrrolidin-3-one is CC(C)c1ccc(N2CCC(=O)C2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)pyrrolidin-3-one?
The InChIKey is XPKLYSHVGYTRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(15)9-14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)pyrrolidin-3-one?
1-(4-propan-2-ylphenyl)pyrrolidin-3-one has a molecular weight of 203.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)pyrrolidin-3-one is sourced from PubChem (CID 43314770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).