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

C19H24FNO2 — CID 171972526

IUPACtert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc(F)c3)CC1CCC2
InChIInChI=1S/C19H24FNO2/c1-19(2,3)23-18(22)21-16-8-5-9-17(21)12-14(11-16)13-6-4-7-15(20)10-13/h4,6-7,10-11,16-17H,5,8-9,12H2,1-3H3
InChIKeyVAVNBNNHDMRZML-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.77
Rot. Bonds1

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

tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171972526) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171972526
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Nametert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc(F)c3)CC1CCC2
InChIInChI=1S/C19H24FNO2/c1-19(2,3)23-18(22)21-16-8-5-9-17(21)12-14(11-16)13-6-4-7-15(20)10-13/h4,6-7,10-11,16-17H,5,8-9,12H2,1-3H3
InChIKeyVAVNBNNHDMRZML-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
tert-butyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969306
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171972526) is tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cccc(F)c3)CC1CCC2.
What is the InChIKey of tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is VAVNBNNHDMRZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-19(2,3)23-18(22)21-16-8-5-9-17(21)12-14(11-16)13-6-4-7-15(20)10-13/h4,6-7,10-11,16-17H,5,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 317.40 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171972526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).