1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one

C17H21FN2O — CID 104512503

IUPAC1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C17H21FN2O/c1-12(2)15-9-17(21)20(11-15)10-14-6-13(4-3-5-19)7-16(18)8-14/h6-8,12,15H,5,9-11,19H2,1-2H3
InChIKeyMXPMARXOQJKGQS-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.14
Rot. Bonds3

About 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one

1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512503) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512503
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C17H21FN2O/c1-12(2)15-9-17(21)20(11-15)10-14-6-13(4-3-5-19)7-16(18)8-14/h6-8,12,15H,5,9-11,19H2,1-2H3
InChIKeyMXPMARXOQJKGQS-UHFFFAOYSA-N
XLogP2.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.14
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-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512503) is 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(Cc2cc(F)cc(C#CCN)c2)C1.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is MXPMARXOQJKGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12(2)15-9-17(21)20(11-15)10-14-6-13(4-3-5-19)7-16(18)8-14/h6-8,12,15H,5,9-11,19H2,1-2H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one?
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 288.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).