(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one

C13H12FNO4 — CID 11969891

IUPAC(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@H]1OC(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@H]12
InChIInChI=1S/C13H12FNO4/c1-2-17-13-11-9(12(16)18-13)10(15-19-11)7-3-5-8(14)6-4-7/h3-6,9,11,13H,2H2,1H3/t9-,11+,13+/m1/s1
InChIKeyJMIGTHXHNNWVOI-CDMKHQONSA-N
MW265.24 g/mol
LogP1.46
Rot. Bonds3

About (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one

(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (PubChem CID 11969891) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
PubChem CID11969891
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
SMILESCCO[C@H]1OC(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@H]12
InChIInChI=1S/C13H12FNO4/c1-2-17-13-11-9(12(16)18-13)10(15-19-11)7-3-5-8(14)6-4-7/h3-6,9,11,13H,2H2,1H3/t9-,11+,13+/m1/s1
InChIKeyJMIGTHXHNNWVOI-CDMKHQONSA-N
XLogP1.46
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one (CID 11969891) is (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is CCO[C@H]1OC(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
The InChIKey is JMIGTHXHNNWVOI-CDMKHQONSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-2-17-13-11-9(12(16)18-13)10(15-19-11)7-3-5-8(14)6-4-7/h3-6,9,11,13H,2H2,1H3/t9-,11+,13+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one?
(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one has a molecular weight of 265.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 11969891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).