4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one

C16H17NO — CID 168500161

IUPAC4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N([C@H]2CCCc3ccccc32)C1
InChIInChI=1S/C16H17NO/c1-2-12-10-16(18)17(11-12)15-9-5-7-13-6-3-4-8-14(13)15/h1,3-4,6,8,12,15H,5,7,9-11H2/t12?,15-/m0/s1
InChIKeyKKWCYQVTHIBXNR-CVRLYYSRSA-N
MW239.32 g/mol
LogP2.55
Rot. Bonds1

About 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one

4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one (PubChem CID 168500161) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
PubChem CID168500161
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N([C@H]2CCCc3ccccc32)C1
InChIInChI=1S/C16H17NO/c1-2-12-10-16(18)17(11-12)15-9-5-7-13-6-3-4-8-14(13)15/h1,3-4,6,8,12,15H,5,7,9-11H2/t12?,15-/m0/s1
InChIKeyKKWCYQVTHIBXNR-CVRLYYSRSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 168690355
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956909
1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazolidin-2-one
CID 124578698
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
8-(1,2,3,4-tetrahydronaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739442
9-(1,2,3,4-tetrahydronaphthalen-1-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62714116
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one (CID 168500161) is 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one is C#CC1CC(=O)N([C@H]2CCCc3ccccc32)C1.
What is the InChIKey of 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
The InChIKey is KKWCYQVTHIBXNR-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-12-10-16(18)17(11-12)15-9-5-7-13-6-3-4-8-14(13)15/h1,3-4,6,8,12,15H,5,7,9-11H2/t12?,15-/m0/s1.
What are the key properties of 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one has a molecular weight of 239.32 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 168500161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).