methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate

C22H22F3NO3 — CID 102415912

IUPACmethyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate
SMILESCOC(=O)C[C@]1(C(F)(F)F)OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C22H22F3NO3/c1-28-19(27)15-20(22(23,24)25)26-14-8-13-18(26)21(29-20,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3/t18-,20+/m0/s1
InChIKeyOUTNIKIQIFYLMP-AZUAARDMSA-N
MW405.42 g/mol
LogP4.25
Rot. Bonds4

About methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate

methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate (PubChem CID 102415912) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate
PubChem CID102415912
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Namemethyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate
SMILESCOC(=O)C[C@]1(C(F)(F)F)OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C22H22F3NO3/c1-28-19(27)15-20(22(23,24)25)26-14-8-13-18(26)21(29-20,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3/t18-,20+/m0/s1
InChIKeyOUTNIKIQIFYLMP-AZUAARDMSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate with MolForge

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Related Compounds

(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456522
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456524
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456580
(6S,7R,7aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456865
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456625
(6S,7R,7aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456894
3-Pyrrolidinol, 2-methyl-1-phenethyl-3-phenyl-, propionate (ester)
CID 3053132
(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11808065
3,5-bis(Trifluoromethyl)benzyl 2-((5'R*,7a'S*)-7a'-isobutyltetrahydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'-yl)acetate
CID 91932518
(6R,7S,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 155930337
(6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 168331729
(S)-1,1-Bis(3,5-bis(trifluoromethyl)phenyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-3-one
CID 59015176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate (CID 102415912) is methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate is COC(=O)C[C@]1(C(F)(F)F)OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21.
What is the InChIKey of methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate?
The InChIKey is OUTNIKIQIFYLMP-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-28-19(27)15-20(22(23,24)25)26-14-8-13-18(26)21(29-20,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate?
methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate has a molecular weight of 405.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,7aS)-1,1-diphenyl-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-yl]acetate is sourced from PubChem (CID 102415912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).