1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one

C17H19NO2 — CID 175637835

IUPAC1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one
SMILESC#Cc1ccc2c(c1)C(N1CCCC1=O)CC(C)(C)O2
InChIInChI=1S/C17H19NO2/c1-4-12-7-8-15-13(10-12)14(11-17(2,3)20-15)18-9-5-6-16(18)19/h1,7-8,10,14H,5-6,9,11H2,2-3H3
InChIKeyOXWGEZNQJYKDLD-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.89
Rot. Bonds1

About 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one

1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one (PubChem CID 175637835) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one
PubChem CID175637835
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one
SMILESC#Cc1ccc2c(c1)C(N1CCCC1=O)CC(C)(C)O2
InChIInChI=1S/C17H19NO2/c1-4-12-7-8-15-13(10-12)14(11-17(2,3)20-15)18-9-5-6-16(18)19/h1,7-8,10,14H,5-6,9,11H2,2-3H3
InChIKeyOXWGEZNQJYKDLD-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.89
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

[(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one
CID 156753965
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 165387361
[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 166057793
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-methylphosphinic acid
CID 167678461
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid
CID 167587061
[3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite
CID 156824509
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3H-1,4-benzoxazine-6-carbonitrile
CID 10730817
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite
CID 167667094
(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 167184958

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one (CID 175637835) is 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one is C#Cc1ccc2c(c1)C(N1CCCC1=O)CC(C)(C)O2.
What is the InChIKey of 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one?
The InChIKey is OXWGEZNQJYKDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-4-12-7-8-15-13(10-12)14(11-17(2,3)20-15)18-9-5-6-16(18)19/h1,7-8,10,14H,5-6,9,11H2,2-3H3.
What are the key properties of 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one?
1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one has a molecular weight of 269.34 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethynyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 175637835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).