1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine

C17H23FN2O — CID 87680091

IUPAC1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(F)cc1)N2
InChIInChI=1S/C17H23FN2O/c1-3-15(20-21-2)17-14(10-13-8-9-16(17)19-13)11-4-6-12(18)7-5-11/h4-7,13-14,16-17,19H,3,8-10H2,1-2H3/t13?,14-,16-,17+/m0/s1
InChIKeySIABIHIZPZSDEV-AZZBFNOKSA-N
MW290.38 g/mol
LogP3.46
Rot. Bonds4

About 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine

1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine (PubChem CID 87680091) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine.

Molecular Properties

Compound Name1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
PubChem CID87680091
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(F)cc1)N2
InChIInChI=1S/C17H23FN2O/c1-3-15(20-21-2)17-14(10-13-8-9-16(17)19-13)11-4-6-12(18)7-5-11/h4-7,13-14,16-17,19H,3,8-10H2,1-2H3/t13?,14-,16-,17+/m0/s1
InChIKeySIABIHIZPZSDEV-AZZBFNOKSA-N
XLogP3.46
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
The IUPAC name of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine (CID 87680091) is 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine.
What is the SMILES notation for 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
The canonical SMILES for 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine is CCC(=NOC)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(F)cc1)N2.
What is the InChIKey of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
The InChIKey is SIABIHIZPZSDEV-AZZBFNOKSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-3-15(20-21-2)17-14(10-13-8-9-16(17)19-13)11-4-6-12(18)7-5-11/h4-7,13-14,16-17,19H,3,8-10H2,1-2H3/t13?,14-,16-,17+/m0/s1.
What are the key properties of 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine has a molecular weight of 290.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine is sourced from PubChem (CID 87680091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).