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

C21H25FN2O2 — CID 171970388

IUPACtert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3ccc(C#N)cc3F)CC1CCC2
InChIInChI=1S/C21H25FN2O2/c1-21(2,3)26-20(25)24-17-5-4-6-18(24)11-15(10-17)9-16-8-7-14(13-23)12-19(16)22/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3
InChIKeyDCLNZDVYFSWQGF-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.73
Rot. Bonds2

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

tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970388) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970388
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nametert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3ccc(C#N)cc3F)CC1CCC2
InChIInChI=1S/C21H25FN2O2/c1-21(2,3)26-20(25)24-17-5-4-6-18(24)11-15(10-17)9-16-8-7-14(13-23)12-19(16)22/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3
InChIKeyDCLNZDVYFSWQGF-UHFFFAOYSA-N
XLogP4.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970388) is tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(Cc3ccc(C#N)cc3F)CC1CCC2.
What is the InChIKey of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is DCLNZDVYFSWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-21(2,3)26-20(25)24-17-5-4-6-18(24)11-15(10-17)9-16-8-7-14(13-23)12-19(16)22/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).