ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate

C17H18F3NO4 — CID 177164686

IUPACethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@H]2[C@H](c3ccccc3C(F)(F)F)OC(=O)N12
InChIInChI=1S/C17H18F3NO4/c1-2-24-14(22)9-10-7-8-13-15(25-16(23)21(10)13)11-5-3-4-6-12(11)17(18,19)20/h3-6,10,13,15H,2,7-9H2,1H3/t10-,13-,15-/m0/s1
InChIKeyUXBADHODTFNXIU-XEGUGMAKSA-N
MW357.33 g/mol
LogP3.68
Rot. Bonds4

About ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate

ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate (PubChem CID 177164686) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
PubChem CID177164686
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Nameethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@H]2[C@H](c3ccccc3C(F)(F)F)OC(=O)N12
InChIInChI=1S/C17H18F3NO4/c1-2-24-14(22)9-10-7-8-13-15(25-16(23)21(10)13)11-5-3-4-6-12(11)17(18,19)20/h3-6,10,13,15H,2,7-9H2,1H3/t10-,13-,15-/m0/s1
InChIKeyUXBADHODTFNXIU-XEGUGMAKSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-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)hexahydro-3H-pyrrolizin-3-one
CID 16663280
(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
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
(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
3,5-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
2,2,2-Trifluoroethyl 2-((5R*,7aR*)-3,3-dimethyl-7a-(3-phenylpropyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-5-yl)acetate
CID 91932541
(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
benzyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 10989054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate (CID 177164686) is ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate is CCOC(=O)C[C@@H]1CC[C@H]2[C@H](c3ccccc3C(F)(F)F)OC(=O)N12.
What is the InChIKey of ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The InChIKey is UXBADHODTFNXIU-XEGUGMAKSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-2-24-14(22)9-10-7-8-13-15(25-16(23)21(10)13)11-5-3-4-6-12(11)17(18,19)20/h3-6,10,13,15H,2,7-9H2,1H3/t10-,13-,15-/m0/s1.
What are the key properties of ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate has a molecular weight of 357.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate is sourced from PubChem (CID 177164686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).