[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate

C17H20FNO2 — CID 3035742

IUPAC[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1CCN2CC=C(c3ccc(F)cc3)[C@H]1C2
InChIInChI=1S/C17H20FNO2/c1-2-17(20)21-16-8-10-19-9-7-14(15(16)11-19)12-3-5-13(18)6-4-12/h3-7,15-16H,2,8-11H2,1H3/t15-,16-/m1/s1
InChIKeyRTABTHMPGGOIDL-HZPDHXFCSA-N
MW289.35 g/mol
LogP2.87
Rot. Bonds3

About [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate

[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate (PubChem CID 3035742) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate.

Molecular Properties

Compound Name[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate
PubChem CID3035742
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1CCN2CC=C(c3ccc(F)cc3)[C@H]1C2
InChIInChI=1S/C17H20FNO2/c1-2-17(20)21-16-8-10-19-9-7-14(15(16)11-19)12-3-5-13(18)6-4-12/h3-7,15-16H,2,8-11H2,1H3/t15-,16-/m1/s1
InChIKeyRTABTHMPGGOIDL-HZPDHXFCSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate?
The IUPAC name of [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate (CID 3035742) is [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate.
What is the SMILES notation for [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate?
The canonical SMILES for [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate is CCC(=O)O[C@@H]1CCN2CC=C(c3ccc(F)cc3)[C@H]1C2.
What is the InChIKey of [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate?
The InChIKey is RTABTHMPGGOIDL-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-2-17(20)21-16-8-10-19-9-7-14(15(16)11-19)12-3-5-13(18)6-4-12/h3-7,15-16H,2,8-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate?
[(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate has a molecular weight of 289.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-6-(4-fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate is sourced from PubChem (CID 3035742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).