(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole

C8H13F2NO — CID 141392307

IUPAC(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESCC1(C)OC[C@H]2CC(F)(F)CN21
InChIInChI=1S/C8H13F2NO/c1-7(2)11-5-8(9,10)3-6(11)4-12-7/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyFXFSCTNPOBOURE-ZCFIWIBFSA-N
MW177.19 g/mol
LogP1.46
Rot. Bonds

About (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole

(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 141392307) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID141392307
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESCC1(C)OC[C@H]2CC(F)(F)CN21
InChIInChI=1S/C8H13F2NO/c1-7(2)11-5-8(9,10)3-6(11)4-12-7/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyFXFSCTNPOBOURE-ZCFIWIBFSA-N
XLogP1.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Oxapyrrolizidine
CID 59165013
6,6-Difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 129208685
(6S,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470020
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470022
(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470027
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470030
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470032
(6S,7aS)-6-fluoro-6-(fluoromethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470038
(6R,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470039
(6S,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470045
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470046
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 146621717

Frequently Asked Questions

What is the IUPAC name of (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (CID 141392307) is (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is CC1(C)OC[C@H]2CC(F)(F)CN21.
What is the InChIKey of (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is FXFSCTNPOBOURE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-7(2)11-5-8(9,10)3-6(11)4-12-7/h6H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 177.19 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 141392307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).