(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C9H13F2NO2 — CID 118414162

IUPAC(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CF)[C@@H](F)C(=O)N21
InChIInChI=1S/C9H13F2NO2/c1-9(2)12-6(4-14-9)5(3-10)7(11)8(12)13/h5-7H,3-4H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyBNNXDUUEDCKDHO-RRKCRQDMSA-N
MW205.20 g/mol
LogP0.89
Rot. Bonds1

About (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414162) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414162
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CF)[C@@H](F)C(=O)N21
InChIInChI=1S/C9H13F2NO2/c1-9(2)12-6(4-14-9)5(3-10)7(11)8(12)13/h5-7H,3-4H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyBNNXDUUEDCKDHO-RRKCRQDMSA-N
XLogP0.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414162) is (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2[C@H](CF)[C@@H](F)C(=O)N21.
What is the InChIKey of (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is BNNXDUUEDCKDHO-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-9(2)12-6(4-14-9)5(3-10)7(11)8(12)13/h5-7H,3-4H2,1-2H3/t5-,6+,7+/m0/s1.
What are the key properties of (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 205.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).