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

C11H16FNO3 — CID 118414298

IUPAC(6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2C[C@@H](C3(F)COC3)C(=O)N21
InChIInChI=1S/C11H16FNO3/c1-10(2)13-7(4-16-10)3-8(9(13)14)11(12)5-15-6-11/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyYCYJTOUUHKNRCQ-JGVFFNPUSA-N
MW229.25 g/mol
LogP0.71
Rot. Bonds1

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

(6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414298) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414298
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2C[C@@H](C3(F)COC3)C(=O)N21
InChIInChI=1S/C11H16FNO3/c1-10(2)13-7(4-16-10)3-8(9(13)14)11(12)5-15-6-11/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyYCYJTOUUHKNRCQ-JGVFFNPUSA-N
XLogP0.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414298) is (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2C[C@@H](C3(F)COC3)C(=O)N21.
What is the InChIKey of (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is YCYJTOUUHKNRCQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-10(2)13-7(4-16-10)3-8(9(13)14)11(12)5-15-6-11/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 229.25 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-(3-fluorooxetan-3-yl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).