ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate

C14H20O3 — CID 94376486

IUPACethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H20O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,12,15H,5H2,1-4H3/t12-/m0/s1
InChIKeyWJIGPMVKYJRMJX-LBPRGKRZSA-N
MW236.31 g/mol
LogP2.58
Rot. Bonds3

About ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate

ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate (PubChem CID 94376486) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
PubChem CID94376486
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H20O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,12,15H,5H2,1-4H3/t12-/m0/s1
InChIKeyWJIGPMVKYJRMJX-LBPRGKRZSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206737
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate (CID 94376486) is ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate?
The InChIKey is WJIGPMVKYJRMJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,12,15H,5H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate?
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate has a molecular weight of 236.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 94376486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).