trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate

C21H25F3O5 — CID 135054880

IUPACtrifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate
SMILESCC(C)C(OC(=O)[C@@H]1C(=O)CC[C@H]1c1ccc(C(=O)OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C21H25F3O5/c1-11(2)18(12(3)4)28-20(27)17-15(9-10-16(17)25)13-5-7-14(8-6-13)19(26)29-21(22,23)24/h5-8,11-12,15,17-18H,9-10H2,1-4H3/t15-,17-/m0/s1
InChIKeyBYVYOCOKLLIFNP-RDJZCZTQSA-N
MW414.42 g/mol
LogP4.65
Rot. Bonds6

About trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate

trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate (PubChem CID 135054880) has the molecular formula C21H25F3O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate.

Molecular Properties

Compound Nametrifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate
PubChem CID135054880
Molecular FormulaC21H25F3O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Nametrifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate
SMILESCC(C)C(OC(=O)[C@@H]1C(=O)CC[C@H]1c1ccc(C(=O)OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C21H25F3O5/c1-11(2)18(12(3)4)28-20(27)17-15(9-10-16(17)25)13-5-7-14(8-6-13)19(26)29-21(22,23)24/h5-8,11-12,15,17-18H,9-10H2,1-4H3/t15-,17-/m0/s1
InChIKeyBYVYOCOKLLIFNP-RDJZCZTQSA-N
XLogP4.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate?
The IUPAC name of trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate (CID 135054880) is trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate.
What is the SMILES notation for trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate?
The canonical SMILES for trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate is CC(C)C(OC(=O)[C@@H]1C(=O)CC[C@H]1c1ccc(C(=O)OC(F)(F)F)cc1)C(C)C.
What is the InChIKey of trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate?
The InChIKey is BYVYOCOKLLIFNP-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H25F3O5/c1-11(2)18(12(3)4)28-20(27)17-15(9-10-16(17)25)13-5-7-14(8-6-13)19(26)29-21(22,23)24/h5-8,11-12,15,17-18H,9-10H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate?
trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate is sourced from PubChem (CID 135054880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).