tert-butyl 3-hydroxy-2-phenylbutanoate

C14H20O3 — CID 23372205

IUPACtert-butyl 3-hydroxy-2-phenylbutanoate
SMILESCC(O)C(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-10(15)12(11-8-6-5-7-9-11)13(16)17-14(2,3)4/h5-10,12,15H,1-4H3
InChIKeyQGSQGYPMSIYKAL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 3-hydroxy-2-phenylbutanoate

tert-butyl 3-hydroxy-2-phenylbutanoate (PubChem CID 23372205) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-phenylbutanoate
PubChem CID23372205
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 3-hydroxy-2-phenylbutanoate
SMILESCC(O)C(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-10(15)12(11-8-6-5-7-9-11)13(16)17-14(2,3)4/h5-10,12,15H,1-4H3
InChIKeyQGSQGYPMSIYKAL-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-phenylbutanoate?
The IUPAC name of tert-butyl 3-hydroxy-2-phenylbutanoate (CID 23372205) is tert-butyl 3-hydroxy-2-phenylbutanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-phenylbutanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-phenylbutanoate is CC(O)C(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 3-hydroxy-2-phenylbutanoate?
The InChIKey is QGSQGYPMSIYKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(15)12(11-8-6-5-7-9-11)13(16)17-14(2,3)4/h5-10,12,15H,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-2-phenylbutanoate?
tert-butyl 3-hydroxy-2-phenylbutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.49, 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-phenylbutanoate is sourced from PubChem (CID 23372205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).