(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C13H12FNO3 — CID 118414541

IUPAC(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3C=C(F)C(=O)N23)cc1
InChIInChI=1S/C13H12FNO3/c1-17-10-4-2-8(3-5-10)13-15-9(7-18-13)6-11(14)12(15)16/h2-6,9,13H,7H2,1H3/t9-,13+/m0/s1
InChIKeyPUKYXGXTKQVEIE-TVQRCGJNSA-N
MW249.24 g/mol
LogP1.79
Rot. Bonds2

About (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414541) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414541
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3C=C(F)C(=O)N23)cc1
InChIInChI=1S/C13H12FNO3/c1-17-10-4-2-8(3-5-10)13-15-9(7-18-13)6-11(14)12(15)16/h2-6,9,13H,7H2,1H3/t9-,13+/m0/s1
InChIKeyPUKYXGXTKQVEIE-TVQRCGJNSA-N
XLogP1.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414541) is (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is COc1ccc([C@H]2OC[C@@H]3C=C(F)C(=O)N23)cc1.
What is the InChIKey of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is PUKYXGXTKQVEIE-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-17-10-4-2-8(3-5-10)13-15-9(7-18-13)6-11(14)12(15)16/h2-6,9,13H,7H2,1H3/t9-,13+/m0/s1.
What are the key properties of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 249.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).