1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one

C17H21FN2O — CID 104512489

IUPAC1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2ccc(F)cc2C#CCN)C1
InChIInChI=1S/C17H21FN2O/c1-2-4-13-9-17(21)20(11-13)12-15-6-7-16(18)10-14(15)5-3-8-19/h6-7,10,13H,2,4,8-9,11-12,19H2,1H3
InChIKeyZGXDTRXTQRZCNC-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.28
Rot. Bonds4

About 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one

1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one (PubChem CID 104512489) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
PubChem CID104512489
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2ccc(F)cc2C#CCN)C1
InChIInChI=1S/C17H21FN2O/c1-2-4-13-9-17(21)20(11-13)12-15-6-7-16(18)10-14(15)5-3-8-19/h6-7,10,13H,2,4,8-9,11-12,19H2,1H3
InChIKeyZGXDTRXTQRZCNC-UHFFFAOYSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one (CID 104512489) is 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2ccc(F)cc2C#CCN)C1.
What is the InChIKey of 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one?
The InChIKey is ZGXDTRXTQRZCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-2-4-13-9-17(21)20(11-13)12-15-6-7-16(18)10-14(15)5-3-8-19/h6-7,10,13H,2,4,8-9,11-12,19H2,1H3.
What are the key properties of 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one?
1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one has a molecular weight of 288.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104512489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).