(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C10H17F2NO — CID 141470046

IUPAC(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCC1(C)OC[C@@H]2[C@H](CCF)[C@H](F)CN21
InChIInChI=1S/C10H17F2NO/c1-10(2)13-5-8(12)7(3-4-11)9(13)6-14-10/h7-9H,3-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyCVCPGOXBUOLQTF-IWSPIJDZSA-N
MW205.25 g/mol
LogP1.75
Rot. Bonds2

About (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 141470046) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID141470046
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCC1(C)OC[C@@H]2[C@H](CCF)[C@H](F)CN21
InChIInChI=1S/C10H17F2NO/c1-10(2)13-5-8(12)7(3-4-11)9(13)6-14-10/h7-9H,3-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyCVCPGOXBUOLQTF-IWSPIJDZSA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141392307
(6R,7aS)-6-fluoro-6-(methoxymethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470019
(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
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470029
(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
(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 144826637

Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (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) is (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is CC1(C)OC[C@@H]2[C@H](CCF)[C@H](F)CN21.
What is the InChIKey of (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is CVCPGOXBUOLQTF-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-10(2)13-5-8(12)7(3-4-11)9(13)6-14-10/h7-9H,3-6H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 205.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 141470046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).