1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine

C17H20FNO2 — CID 87682327

IUPAC1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2
InChIInChI=1S/C17H20FNO2/c1-3-15(19-20-2)17-14(10-13-8-9-16(17)21-13)11-4-6-12(18)7-5-11/h4-7,13,16H,3,8-10H2,1-2H3/t13?,16-/m0/s1
InChIKeyMYHILQZIBRWEMW-VYIIXAMBSA-N
MW289.35 g/mol
LogP3.94
Rot. Bonds4

About 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine

1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine (PubChem CID 87682327) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine.

Molecular Properties

Compound Name1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
PubChem CID87682327
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2
InChIInChI=1S/C17H20FNO2/c1-3-15(19-20-2)17-14(10-13-8-9-16(17)21-13)11-4-6-12(18)7-5-11/h4-7,13,16H,3,8-10H2,1-2H3/t13?,16-/m0/s1
InChIKeyMYHILQZIBRWEMW-VYIIXAMBSA-N
XLogP3.94
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
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)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The IUPAC name of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine (CID 87682327) is 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine.
What is the SMILES notation for 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The canonical SMILES for 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine is CCC(=NOC)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2.
What is the InChIKey of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
The InChIKey is MYHILQZIBRWEMW-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-3-15(19-20-2)17-14(10-13-8-9-16(17)21-13)11-4-6-12(18)7-5-11/h4-7,13,16H,3,8-10H2,1-2H3/t13?,16-/m0/s1.
What are the key properties of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine?
1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine has a molecular weight of 289.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine is sourced from PubChem (CID 87682327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).