4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one

C14H19FN2O2 — CID 136559360

IUPAC4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one
SMILESC#CC1(F)CN(C(=O)C2CC(=O)N(CC(C)C)C2)C1
InChIInChI=1S/C14H19FN2O2/c1-4-14(15)8-17(9-14)13(19)11-5-12(18)16(7-11)6-10(2)3/h1,10-11H,5-9H2,2-3H3
InChIKeyJURBTDAYXQEYDL-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.67
Rot. Bonds3

About 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one

4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 136559360) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one
PubChem CID136559360
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one
SMILESC#CC1(F)CN(C(=O)C2CC(=O)N(CC(C)C)C2)C1
InChIInChI=1S/C14H19FN2O2/c1-4-14(15)8-17(9-14)13(19)11-5-12(18)16(7-11)6-10(2)3/h1,10-11H,5-9H2,2-3H3
InChIKeyJURBTDAYXQEYDL-UHFFFAOYSA-N
XLogP0.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 37071019
(4S)-1-(2-methylpropyl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 95710712
(4S)-4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 96581204
(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 94068955
(4S)-1-(2-methylpropyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 36982278
N,N-diethyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 51077779
1-(2-methylpropyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)pyrrolidin-2-one
CID 50983712
4-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
CID 96574415
4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 46597771
N-(3-methylbutyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 47025507
(4S)-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 37028876
1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 43356008

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one (CID 136559360) is 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one is C#CC1(F)CN(C(=O)C2CC(=O)N(CC(C)C)C2)C1.
What is the InChIKey of 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is JURBTDAYXQEYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-4-14(15)8-17(9-14)13(19)11-5-12(18)16(7-11)6-10(2)3/h1,10-11H,5-9H2,2-3H3.
What are the key properties of 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one?
4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 266.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynyl-3-fluoroazetidine-1-carbonyl)-1-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 136559360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).