(2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]

C15H18FNO — CID 1491403

IUPAC(2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
SMILESFc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12CO2
InChIInChI=1S/C15H18FNO/c16-13-4-2-1-3-11(13)9-14-15(10-18-15)12-5-7-17(14)8-6-12/h1-4,12,14H,5-10H2/t14-,15-/m0/s1
InChIKeyAYSSNEXAHXRWHG-GJZGRUSLSA-N
MW247.31 g/mol
LogP2.23
Rot. Bonds2

About (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]

(2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] (PubChem CID 1491403) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane].

Molecular Properties

Compound Name(2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
PubChem CID1491403
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
SMILESFc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12CO2
InChIInChI=1S/C15H18FNO/c16-13-4-2-1-3-11(13)9-14-15(10-18-15)12-5-7-17(14)8-6-12/h1-4,12,14H,5-10H2/t14-,15-/m0/s1
InChIKeyAYSSNEXAHXRWHG-GJZGRUSLSA-N
XLogP2.23
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?
The IUPAC name of (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] (CID 1491403) is (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane].
What is the SMILES notation for (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?
The canonical SMILES for (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] is Fc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12CO2.
What is the InChIKey of (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?
The InChIKey is AYSSNEXAHXRWHG-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18FNO/c16-13-4-2-1-3-11(13)9-14-15(10-18-15)12-5-7-17(14)8-6-12/h1-4,12,14H,5-10H2/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?
(2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] has a molecular weight of 247.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-fluorophenyl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] is sourced from PubChem (CID 1491403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).