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

C10H17F2NO — CID 141470030

IUPAC(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESCC[C@H]1[C@H]2COC(C)(C)N2CC1(F)F
InChIInChI=1S/C10H17F2NO/c1-4-7-8-5-14-9(2,3)13(8)6-10(7,11)12/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyIYMHTMZZBXCATI-JGVFFNPUSA-N
MW205.25 g/mol
LogP2.10
Rot. Bonds1

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

(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 141470030) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID141470030
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESCC[C@H]1[C@H]2COC(C)(C)N2CC1(F)F
InChIInChI=1S/C10H17F2NO/c1-4-7-8-5-14-9(2,3)13(8)6-10(7,11)12/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyIYMHTMZZBXCATI-JGVFFNPUSA-N
XLogP2.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.10
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
(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
(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
(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 144826637
6-Fluoro-3,3-dimethylspiro[1,5,6,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-7,1'-cyclopropane]
CID 151461262

Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (CID 141470030) is (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is CC[C@H]1[C@H]2COC(C)(C)N2CC1(F)F.
What is the InChIKey of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is IYMHTMZZBXCATI-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-4-7-8-5-14-9(2,3)13(8)6-10(7,11)12/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 205.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 141470030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).