(3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C8H12F3NO2 — CID 102253563

IUPAC(3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCO[C@@]12CCCN1[C@@H](C(F)(F)F)OC2
InChIInChI=1S/C8H12F3NO2/c1-13-7-3-2-4-12(7)6(14-5-7)8(9,10)11/h6H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyXPTUMUUMWLEELB-RNFRBKRXSA-N
MW211.18 g/mol
LogP1.34
Rot. Bonds1

About (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

(3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 102253563) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID102253563
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCO[C@@]12CCCN1[C@@H](C(F)(F)F)OC2
InChIInChI=1S/C8H12F3NO2/c1-13-7-3-2-4-12(7)6(14-5-7)8(9,10)11/h6H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyXPTUMUUMWLEELB-RNFRBKRXSA-N
XLogP1.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-Difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 129208685
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141392307
(6S,7aS)-6-fluoro-6-(fluoromethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470038
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 146621717
1-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 174851567
2alpha-(Trifluoromethyl)-3,4beta-propanooxazolidine
CID 101130581
(7aS)-3-(trifluoromethyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 101417766
(7aS)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 154359490
6,6-Difluoro-3,3-dimethyl-4-oxido-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-4-ium
CID 162606685
(7aR)-spiro[5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,3'-oxetane]
CID 124702224
CID 124702317
CID 124702317
tetrahydro-1'H-spiro[oxetane-3,3'-pyrrolo[1,2-c]oxazole]
CID 126960860

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (CID 102253563) is (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is CO[C@@]12CCCN1[C@@H](C(F)(F)F)OC2.
What is the InChIKey of (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is XPTUMUUMWLEELB-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-13-7-3-2-4-12(7)6(14-5-7)8(9,10)11/h6H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
(3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 211.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-methoxy-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 102253563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).