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

C13H13BrFNO2 — CID 118414076

IUPAC(3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C(F)[C@H](CBr)[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C13H13BrFNO2/c14-6-9-10-7-18-13(8-4-2-1-3-5-8)16(10)12(17)11(9)15/h1-5,9-11,13H,6-7H2/t9-,10-,11?,13-/m1/s1
InChIKeyXZJPKAWELAKUHW-SQNVCAFISA-N
MW314.15 g/mol
LogP2.28
Rot. Bonds2

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

(3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414076) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414076
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name(3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C(F)[C@H](CBr)[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C13H13BrFNO2/c14-6-9-10-7-18-13(8-4-2-1-3-5-8)16(10)12(17)11(9)15/h1-5,9-11,13H,6-7H2/t9-,10-,11?,13-/m1/s1
InChIKeyXZJPKAWELAKUHW-SQNVCAFISA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414076) is (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is O=C1C(F)[C@H](CBr)[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is XZJPKAWELAKUHW-SQNVCAFISA-N. The full InChI is InChI=1S/C13H13BrFNO2/c14-6-9-10-7-18-13(8-4-2-1-3-5-8)16(10)12(17)11(9)15/h1-5,9-11,13H,6-7H2/t9-,10-,11?,13-/m1/s1.
What are the key properties of (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 314.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,7aS)-7-(bromomethyl)-6-fluoro-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).