2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate

C15H14F3NO5 — CID 99803552

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate
SMILESC[C@@H](OCC(F)(F)F)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14F3NO5/c1-9(24-8-15(16,17)18)14(22)23-7-6-19-12(20)10-4-2-3-5-11(10)13(19)21/h2-5,9H,6-8H2,1H3/t9-/m1/s1
InChIKeyDYOCJROCXNVANX-SECBINFHSA-N
MW345.27 g/mol
LogP1.79
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate

2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 99803552) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID99803552
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate
SMILESC[C@@H](OCC(F)(F)F)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14F3NO5/c1-9(24-8-15(16,17)18)14(22)23-7-6-19-12(20)10-4-2-3-5-11(10)13(19)21/h2-5,9H,6-8H2,1H3/t9-/m1/s1
InChIKeyDYOCJROCXNVANX-SECBINFHSA-N
XLogP1.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(N-methylanilino)propanoate
CID 10970209
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887042
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767496
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
CID 4650761
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate (CID 99803552) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate is C[C@@H](OCC(F)(F)F)C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is DYOCJROCXNVANX-SECBINFHSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-9(24-8-15(16,17)18)14(22)23-7-6-19-12(20)10-4-2-3-5-11(10)13(19)21/h2-5,9H,6-8H2,1H3/t9-/m1/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 345.27 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 99803552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).