ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C18H18FNO2 — CID 73025898

IUPACethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=C(C#Cc3ccccc3F)CC1CC2
InChIInChI=1S/C18H18FNO2/c1-2-22-18(21)20-15-9-10-16(20)12-13(11-15)7-8-14-5-3-4-6-17(14)19/h3-6,11,15-16H,2,9-10,12H2,1H3
InChIKeyLTVDJOSDEDVXHP-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.50
Rot. Bonds1

About ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 73025898) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID73025898
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Nameethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=C(C#Cc3ccccc3F)CC1CC2
InChIInChI=1S/C18H18FNO2/c1-2-22-18(21)20-15-9-10-16(20)12-13(11-15)7-8-14-5-3-4-6-17(14)19/h3-6,11,15-16H,2,9-10,12H2,1H3
InChIKeyLTVDJOSDEDVXHP-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.50
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

US11440922, Example 19
CID 153530156
methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 72546271
Ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
CID 155537411
1-Tert-butoxycarbonyl-4-fluoro-4-[2-(4-fluorophenyl)ethynyl]piperidine
CID 10782014
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
1,1-Dimethylethyl 4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 15751426

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 73025898) is ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1C2C=C(C#Cc3ccccc3F)CC1CC2.
What is the InChIKey of ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LTVDJOSDEDVXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-2-22-18(21)20-15-9-10-16(20)12-13(11-15)7-8-14-5-3-4-6-17(14)19/h3-6,11,15-16H,2,9-10,12H2,1H3.
What are the key properties of ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 299.34 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 73025898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).