(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]

C13H14FNO2 — CID 154520053

IUPAC(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]
SMILESFc1ccccc1[C@]12COC3(CC3)[C@H]1CON2
InChIInChI=1S/C13H14FNO2/c14-10-4-2-1-3-9(10)13-8-16-12(5-6-12)11(13)7-17-15-13/h1-4,11,15H,5-8H2/t11-,13-/m1/s1
InChIKeyLUCCJGGSDUWENO-DGCLKSJQSA-N
MW235.26 g/mol
LogP1.73
Rot. Bonds1

About (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]

(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane] (PubChem CID 154520053) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane].

Molecular Properties

Compound Name(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]
PubChem CID154520053
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]
SMILESFc1ccccc1[C@]12COC3(CC3)[C@H]1CON2
InChIInChI=1S/C13H14FNO2/c14-10-4-2-1-3-9(10)13-8-16-12(5-6-12)11(13)7-17-15-13/h1-4,11,15H,5-8H2/t11-,13-/m1/s1
InChIKeyLUCCJGGSDUWENO-DGCLKSJQSA-N
XLogP1.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]?
The IUPAC name of (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane] (CID 154520053) is (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane].
What is the SMILES notation for (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]?
The canonical SMILES for (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane] is Fc1ccccc1[C@]12COC3(CC3)[C@H]1CON2.
What is the InChIKey of (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]?
The InChIKey is LUCCJGGSDUWENO-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-10-4-2-1-3-9(10)13-8-16-12(5-6-12)11(13)7-17-15-13/h1-4,11,15H,5-8H2/t11-,13-/m1/s1.
What are the key properties of (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]?
(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane] has a molecular weight of 235.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane] is sourced from PubChem (CID 154520053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).