4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one

C16H19NO2 — CID 168500349

IUPAC4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C16H19NO2/c1-4-13-9-16(18)17(10-13)11-14-5-7-15(8-6-14)19-12(2)3/h1,5-8,12-13H,9-11H2,2-3H3
InChIKeyDJOISZJHJYHBSQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.46
Rot. Bonds4

About 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one

4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 168500349) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
PubChem CID168500349
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C16H19NO2/c1-4-13-9-16(18)17(10-13)11-14-5-7-15(8-6-14)19-12(2)3/h1,5-8,12-13H,9-11H2,2-3H3
InChIKeyDJOISZJHJYHBSQ-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.46
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

5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696082
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672695
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
(3R)-5-oxo-1-[2-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 95147392
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168501340
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one (CID 168500349) is 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DJOISZJHJYHBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-13-9-16(18)17(10-13)11-14-5-7-15(8-6-14)19-12(2)3/h1,5-8,12-13H,9-11H2,2-3H3.
What are the key properties of 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 257.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168500349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).