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

C12H11FN2O5 — CID 68983256

IUPAC(6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OCC2C[C@@H](Oc3cc(F)cc([N+](=O)[O-])c3)CN12
InChIInChI=1S/C12H11FN2O5/c13-7-1-8(15(17)18)3-10(2-7)20-11-4-9-6-19-12(16)14(9)5-11/h1-3,9,11H,4-6H2/t9?,11-/m1/s1
InChIKeyFIRKPESFXRMXAA-HCCKASOXSA-N
MW282.23 g/mol
LogP1.71
Rot. Bonds3

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

(6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 68983256) has the molecular formula C12H11FN2O5 and a molecular weight of 282.23 g/mol. Its IUPAC name is (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID68983256
Molecular FormulaC12H11FN2O5
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name(6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OCC2C[C@@H](Oc3cc(F)cc([N+](=O)[O-])c3)CN12
InChIInChI=1S/C12H11FN2O5/c13-7-1-8(15(17)18)3-10(2-7)20-11-4-9-6-19-12(16)14(9)5-11/h1-3,9,11H,4-6H2/t9?,11-/m1/s1
InChIKeyFIRKPESFXRMXAA-HCCKASOXSA-N
XLogP1.71
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 68983256) is (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OCC2C[C@@H](Oc3cc(F)cc([N+](=O)[O-])c3)CN12.
What is the InChIKey of (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is FIRKPESFXRMXAA-HCCKASOXSA-N. The full InChI is InChI=1S/C12H11FN2O5/c13-7-1-8(15(17)18)3-10(2-7)20-11-4-9-6-19-12(16)14(9)5-11/h1-3,9,11H,4-6H2/t9?,11-/m1/s1.
What are the key properties of (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 282.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-fluoro-5-nitrophenoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 68983256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).