[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate

C26H33F6NO3 — CID 91932518

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate (PubChem CID 91932518) has the molecular formula C26H33F6NO3 and a molecular weight of 521.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate
• PubChem CID: 91932518
• Molecular Formula: C26H33F6NO3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate
• SMILES: CC(C)C[C@]12CC[C@H](CC(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N1C1(CCCCC1)OC2
• InChI: InChI=1S/C26H33F6NO3/c1-17(2)14-23-9-6-21(33(23)24(36-16-23)7-4-3-5-8-24)13-22(34)35-15-18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h10-12,17,21H,3-9,13-16H2,1-2H3/t21-,23+/m1/s1
• InChIKey: UELVPSNUTYGCCJ-GGAORHGYSA-N
• XLogP: 7.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate (CID 91932518) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate is CC(C)C[C@]12CC[C@H](CC(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N1C1(CCCCC1)OC2.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?

The InChIKey is UELVPSNUTYGCCJ-GGAORHGYSA-N. The full InChI is InChI=1S/C26H33F6NO3/c1-17(2)14-23-9-6-21(33(23)24(36-16-23)7-4-3-5-8-24)13-22(34)35-15-18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h10-12,17,21H,3-9,13-16H2,1-2H3/t21-,23+/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate?

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate has a molecular weight of 521.54 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(5R,7aS)-7a-(2-methylpropyl)spiro[1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-yl]acetate is sourced from PubChem (CID 91932518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).