(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C12H10FNO2 — CID 165179470

IUPAC(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C(F)=C[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C12H10FNO2/c13-10-6-9-7-16-12(14(9)11(10)15)8-4-2-1-3-5-8/h1-6,9,12H,7H2/t9-,12+/m0/s1
InChIKeyXEMXXEPIWZDIKT-JOYOIKCWSA-N
MW219.22 g/mol
LogP1.78
Rot. Bonds1

About (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 165179470) has the molecular formula C12H10FNO2 and a molecular weight of 219.22 g/mol. Its IUPAC name is (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID165179470
Molecular FormulaC12H10FNO2
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Name(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C(F)=C[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C12H10FNO2/c13-10-6-9-7-16-12(14(9)11(10)15)8-4-2-1-3-5-8/h1-6,9,12H,7H2/t9-,12+/m0/s1
InChIKeyXEMXXEPIWZDIKT-JOYOIKCWSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 165179470) is (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is O=C1C(F)=C[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is XEMXXEPIWZDIKT-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H10FNO2/c13-10-6-9-7-16-12(14(9)11(10)15)8-4-2-1-3-5-8/h1-6,9,12H,7H2/t9-,12+/m0/s1.
What are the key properties of (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 219.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 165179470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).