tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate

C18H19ClO3 — CID 138979093

IUPACtert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@](O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO3/c1-17(2,3)22-16(20)18(21,13-7-5-4-6-8-13)14-9-11-15(19)12-10-14/h4-12,21H,1-3H3/t18-/m0/s1
InChIKeyMKKCRXJKADYMDS-SFHVURJKSA-N
MW318.80 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate

tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 138979093) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
PubChem CID138979093
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Nametert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@](O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO3/c1-17(2,3)22-16(20)18(21,13-7-5-4-6-8-13)14-9-11-15(19)12-10-14/h4-12,21H,1-3H3/t18-/m0/s1
InChIKeyMKKCRXJKADYMDS-SFHVURJKSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
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chloro 2-hydroxy-2,2-diphenylacetate
CID 67237911
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
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tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
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2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
CID 91751426
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
tert-butyl 2-amino-2-(3-chlorophenyl)propanoate;hydrochloride
CID 138401045
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate (CID 138979093) is tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate is CC(C)(C)OC(=O)[C@](O)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?
The InChIKey is MKKCRXJKADYMDS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-17(2,3)22-16(20)18(21,13-7-5-4-6-8-13)14-9-11-15(19)12-10-14/h4-12,21H,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate?
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate has a molecular weight of 318.80 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 138979093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).