2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate

C25H29F3N2O5 — CID 91932529

IUPAC2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate
SMILESO=C(C[C@H]1CC[C@]2(CCN3C(=O)c4ccccc4C3=O)COC3(CCCCC3)N12)OCC(F)(F)F
InChIInChI=1S/C25H29F3N2O5/c26-25(27,28)16-34-20(31)14-17-8-11-23(15-35-24(30(17)23)9-4-1-5-10-24)12-13-29-21(32)18-6-2-3-7-19(18)22(29)33/h2-3,6-7,17H,1,4-5,8-16H2/t17-,23+/m1/s1
InChIKeyFYNHYESQIRNJRG-HXOBKFHXSA-N
MW494.51 g/mol
LogP4.06
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate

2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate (PubChem CID 91932529) has the molecular formula C25H29F3N2O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate
PubChem CID91932529
Molecular FormulaC25H29F3N2O5
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate
SMILESO=C(C[C@H]1CC[C@]2(CCN3C(=O)c4ccccc4C3=O)COC3(CCCCC3)N12)OCC(F)(F)F
InChIInChI=1S/C25H29F3N2O5/c26-25(27,28)16-34-20(31)14-17-8-11-23(15-35-24(30(17)23)9-4-1-5-10-24)12-13-29-21(32)18-6-2-3-7-19(18)22(29)33/h2-3,6-7,17H,1,4-5,8-16H2/t17-,23+/m1/s1
InChIKeyFYNHYESQIRNJRG-HXOBKFHXSA-N
XLogP4.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate (CID 91932529) is 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate is O=C(C[C@H]1CC[C@]2(CCN3C(=O)c4ccccc4C3=O)COC3(CCCCC3)N12)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?
The InChIKey is FYNHYESQIRNJRG-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H29F3N2O5/c26-25(27,28)16-34-20(31)14-17-8-11-23(15-35-24(30(17)23)9-4-1-5-10-24)12-13-29-21(32)18-6-2-3-7-19(18)22(29)33/h2-3,6-7,17H,1,4-5,8-16H2/t17-,23+/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?
2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate has a molecular weight of 494.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(5R,7aS)-7a-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate is sourced from PubChem (CID 91932529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).