2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate

C19H24F3NO3 — CID 91932541

IUPAC2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
SMILESCC1(C)OC[C@@]2(Cc3ccccc3)CC[C@H](CC(=O)OCC(F)(F)F)N12
InChIInChI=1S/C19H24F3NO3/c1-17(2)23-15(10-16(24)25-13-19(20,21)22)8-9-18(23,12-26-17)11-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyJDDRLDADUVLPIH-QAPCUYQASA-N
MW371.40 g/mol
LogP3.69
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate

2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate (PubChem CID 91932541) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
PubChem CID91932541
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
SMILESCC1(C)OC[C@@]2(Cc3ccccc3)CC[C@H](CC(=O)OCC(F)(F)F)N12
InChIInChI=1S/C19H24F3NO3/c1-17(2)23-15(10-16(24)25-13-19(20,21)22)8-9-18(23,12-26-17)11-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyJDDRLDADUVLPIH-QAPCUYQASA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate with MolForge

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Related Compounds

(5-Methylhexahydro-1H-pyrrolizin-3-yl)methyl diphenylacetate--hydrogen chloride (1/1)
CID 3079229
Benzeneacetic acid, alpha-phenyl-, (hexahydro-5-methyl-1H-pyrrolizin-3-yl)methyl ester, hydrochloride, (3-alpha,5-alpha,7a-beta)-
CID 3079234
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
Ethyl 2-benzyl-3-fluoro-2-pyrrolidin-1-ylpropanoate
CID 67625463
methyl (3R,8S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 176801174
methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 176801223
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
methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 177213257
methyl 6-methylidene-3-(3,4,5-trifluorophenyl)-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 177951252
ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 10957133
(5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl 2,2-diphenylacetate
CID 3079230
1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate
CID 10960596

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate (CID 91932541) is 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate is CC1(C)OC[C@@]2(Cc3ccccc3)CC[C@H](CC(=O)OCC(F)(F)F)N12.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
The InChIKey is JDDRLDADUVLPIH-QAPCUYQASA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-17(2)23-15(10-16(24)25-13-19(20,21)22)8-9-18(23,12-26-17)11-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate?
2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate has a molecular weight of 371.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-benzyl-3,3-dimethyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-yl]acetate is sourced from PubChem (CID 91932541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).