4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one

C15H17NO2 — CID 168501625

IUPAC4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCOCc2ccccc2)C1
InChIInChI=1S/C15H17NO2/c1-2-13-10-15(17)16(11-13)8-9-18-12-14-6-4-3-5-7-14/h1,3-7,13H,8-12H2
InChIKeyZGDIKSNNQUSEPE-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.68
Rot. Bonds5

About 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one

4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one (PubChem CID 168501625) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
PubChem CID168501625
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCOCc2ccccc2)C1
InChIInChI=1S/C15H17NO2/c1-2-13-10-15(17)16(11-13)8-9-18-12-14-6-4-3-5-7-14/h1,3-7,13H,8-12H2
InChIKeyZGDIKSNNQUSEPE-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168501623
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168500542
4-ethynyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168501624
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501644
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
CID 135122861
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
4-ethynyl-1-[2-(1H-pyrrol-2-yl)ethyl]pyrrolidin-2-one
CID 168501682
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one (CID 168501625) is 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one is C#CC1CC(=O)N(CCOCc2ccccc2)C1.
What is the InChIKey of 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one?
The InChIKey is ZGDIKSNNQUSEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-13-10-15(17)16(11-13)8-9-18-12-14-6-4-3-5-7-14/h1,3-7,13H,8-12H2.
What are the key properties of 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one?
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 168501625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).