(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene

C22H31F3O4 — CID 122636421

IUPAC(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
SMILESCC(C)(C)OC(=O)[C@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)O.Cc1ccccc1
InChIInChI=1S/C15H23F3O4.C7H8/c1-14(2,3)22-13(21)11(8-9-4-5-9)10(12(19)20)6-7-15(16,17)18;1-7-5-3-2-4-6-7/h9-11H,4-8H2,1-3H3,(H,19,20);2-6H,1H3/t10-,11-;/m1./s1
InChIKeyQELLXDVFFIFWBZ-NDXYWBNTSA-N
MW416.48 g/mol
LogP5.78
Rot. Bonds7

About (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene

(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene (PubChem CID 122636421) has the molecular formula C22H31F3O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene.

Molecular Properties

Compound Name(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
PubChem CID122636421
Molecular FormulaC22H31F3O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
SMILESCC(C)(C)OC(=O)[C@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)O.Cc1ccccc1
InChIInChI=1S/C15H23F3O4.C7H8/c1-14(2,3)22-13(21)11(8-9-4-5-9)10(12(19)20)6-7-15(16,17)18;1-7-5-3-2-4-6-7/h9-11H,4-8H2,1-3H3,(H,19,20);2-6H,1H3/t10-,11-;/m1./s1
InChIKeyQELLXDVFFIFWBZ-NDXYWBNTSA-N
XLogP5.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene?
The IUPAC name of (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene (CID 122636421) is (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene.
What is the SMILES notation for (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene?
The canonical SMILES for (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene is CC(C)(C)OC(=O)[C@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)O.Cc1ccccc1.
What is the InChIKey of (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene?
The InChIKey is QELLXDVFFIFWBZ-NDXYWBNTSA-N. The full InChI is InChI=1S/C15H23F3O4.C7H8/c1-14(2,3)22-13(21)11(8-9-4-5-9)10(12(19)20)6-7-15(16,17)18;1-7-5-3-2-4-6-7/h9-11H,4-8H2,1-3H3,(H,19,20);2-6H,1H3/t10-,11-;/m1./s1.
What are the key properties of (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene?
(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene has a molecular weight of 416.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene is sourced from PubChem (CID 122636421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).