5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

C16H18FNO — CID 19822522

IUPAC5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESC#CC1C(C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H18FNO/c1-4-15-14(11(2)3)9-16(19)18(15)10-12-5-7-13(17)8-6-12/h1,5-8,11,14-15H,9-10H2,2-3H3
InChIKeyFPEQSLZXNGXJLW-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.83
Rot. Bonds3

About 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 19822522) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID19822522
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESC#CC1C(C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H18FNO/c1-4-15-14(11(2)3)9-16(19)18(15)10-12-5-7-13(17)8-6-12/h1,5-8,11,14-15H,9-10H2,2-3H3
InChIKeyFPEQSLZXNGXJLW-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid
CID 57076159
(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931373
(3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931380
(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57130310
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
(3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95553339
(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455878
diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822492
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56869849

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (CID 19822522) is 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is C#CC1C(C(C)C)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is FPEQSLZXNGXJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-4-15-14(11(2)3)9-16(19)18(15)10-12-5-7-13(17)8-6-12/h1,5-8,11,14-15H,9-10H2,2-3H3.
What are the key properties of 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 259.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 19822522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).