tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate

C14H20O3 — CID 571985

IUPACtert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-10(13(16)17-14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3
InChIKeyJYUCJWFNNCSFPX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate

tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 571985) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID571985
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-10(13(16)17-14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3
InChIKeyJYUCJWFNNCSFPX-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
tert-butyl 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66336885
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate (CID 571985) is tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate is CC(C(=O)OC(C)(C)C)C(O)c1ccccc1.
What is the InChIKey of tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is JYUCJWFNNCSFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(13(16)17-14(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate?
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 571985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).