tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C21H28FNO2 — CID 171970559

IUPACtert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCc3ccc(F)cc3)CC1CCC2
InChIInChI=1S/C21H28FNO2/c1-21(2,3)25-20(24)23-18-5-4-6-19(23)14-16(13-18)8-7-15-9-11-17(22)12-10-15/h9-13,18-19H,4-8,14H2,1-3H3
InChIKeyDOYAXWBYROSIIX-UHFFFAOYSA-N
MW345.46 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970559) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970559
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCc3ccc(F)cc3)CC1CCC2
InChIInChI=1S/C21H28FNO2/c1-21(2,3)25-20(24)23-18-5-4-6-19(23)14-16(13-18)8-7-15-9-11-17(22)12-10-15/h9-13,18-19H,4-8,14H2,1-3H3
InChIKeyDOYAXWBYROSIIX-UHFFFAOYSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973129
tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968533
tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969488
tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973101
tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972710
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 3-non-8-enyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970859
tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972107
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970559) is tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCc3ccc(F)cc3)CC1CCC2.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is DOYAXWBYROSIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-21(2,3)25-20(24)23-18-5-4-6-19(23)14-16(13-18)8-7-15-9-11-17(22)12-10-15/h9-13,18-19H,4-8,14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).