1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one

C14H13F2NO2 — CID 168501837

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C14H13F2NO2/c1-2-10-7-13(18)17(8-10)9-11-4-3-5-12(6-11)19-14(15)16/h1,3-6,10,14H,7-9H2
InChIKeyLXKMULOMKSOSFA-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.27
Rot. Bonds4

About 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one

1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501837) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501837
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C14H13F2NO2/c1-2-10-7-13(18)17(8-10)9-11-4-3-5-12(6-11)19-14(15)16/h1,3-6,10,14H,7-9H2
InChIKeyLXKMULOMKSOSFA-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708071
N-[3-(difluoromethoxy)phenyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55743073
5-oxo-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696080
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
(3R)-1-benzyl-N-[4-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8502653

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one (CID 168501837) is 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(Cc2cccc(OC(F)F)c2)C1.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is LXKMULOMKSOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-2-10-7-13(18)17(8-10)9-11-4-3-5-12(6-11)19-14(15)16/h1,3-6,10,14H,7-9H2.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one?
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 265.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).