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

C14H15FN2O — CID 54970102

IUPAC1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one
SMILESNCC#Cc1cc(CN2CCCC2=O)ccc1F
InChIInChI=1S/C14H15FN2O/c15-13-6-5-11(9-12(13)3-1-7-16)10-17-8-2-4-14(17)18/h5-6,9H,2,4,7-8,10,16H2
InChIKeyKNDTWOLOYVZLLG-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.26
Rot. Bonds2

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

1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one (PubChem CID 54970102) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one
PubChem CID54970102
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one
SMILESNCC#Cc1cc(CN2CCCC2=O)ccc1F
InChIInChI=1S/C14H15FN2O/c15-13-6-5-11(9-12(13)3-1-7-16)10-17-8-2-4-14(17)18/h5-6,9H,2,4,7-8,10,16H2
InChIKeyKNDTWOLOYVZLLG-UHFFFAOYSA-N
XLogP1.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpiperidin-4-ol
CID 114681113
1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
CID 81275790
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
CID 81274544
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one (CID 54970102) is 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one is NCC#Cc1cc(CN2CCCC2=O)ccc1F.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one?
The InChIKey is KNDTWOLOYVZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c15-13-6-5-11(9-12(13)3-1-7-16)10-17-8-2-4-14(17)18/h5-6,9H,2,4,7-8,10,16H2.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one?
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one has a molecular weight of 246.28 g/mol, XLogP of 1.26, 2 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)-4-fluorophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 54970102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).