2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate

C11H9Cl3O5 — CID 154414279

IUPAC2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C11H9Cl3O5/c12-11(13,14)6-18-10(17)19-9(16)8(15)7-4-2-1-3-5-7/h1-5,8,15H,6H2/t8-/m1/s1
InChIKeyTXSCUHRESAMZKI-MRVPVSSYSA-N
MW327.55 g/mol
LogP2.77
Rot. Bonds3

About 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate

2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate (PubChem CID 154414279) has the molecular formula C11H9Cl3O5 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate
PubChem CID154414279
Molecular FormulaC11H9Cl3O5
Molecular Weight327.55 g/mol
Exact Mass325.95
IUPAC Name2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C11H9Cl3O5/c12-11(13,14)6-18-10(17)19-9(16)8(15)7-4-2-1-3-5-7/h1-5,8,15H,6H2/t8-/m1/s1
InChIKeyTXSCUHRESAMZKI-MRVPVSSYSA-N
XLogP2.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891
(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
chloromethyl 2-hydroxy-2-phenylacetate
CID 123324758
2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
(2R)-2-(2-hydroxy-2-phenylacetyl)oxy-2-phenylacetic acid
CID 54256901
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
CID 87746936

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate (CID 154414279) is 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate is O=C(OCC(Cl)(Cl)Cl)OC(=O)[C@H](O)c1ccccc1.
What is the InChIKey of 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is TXSCUHRESAMZKI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H9Cl3O5/c12-11(13,14)6-18-10(17)19-9(16)8(15)7-4-2-1-3-5-7/h1-5,8,15H,6H2/t8-/m1/s1.
What are the key properties of 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate?
2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 327.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 154414279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).