tert-butyl (3S)-3-hydroxy-3-phenylpropanoate

C13H18O3 — CID 10922102

IUPACtert-butyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1
InChIKeyVROUOYSBYGPRJC-NSHDSACASA-N
MW222.28 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (3S)-3-hydroxy-3-phenylpropanoate

tert-butyl (3S)-3-hydroxy-3-phenylpropanoate (PubChem CID 10922102) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-3-phenylpropanoate
PubChem CID10922102
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1
InChIKeyVROUOYSBYGPRJC-NSHDSACASA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-3-phenylpropanoate (CID 10922102) is tert-butyl (3S)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-3-phenylpropanoate is CC(C)(C)OC(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-3-phenylpropanoate?
The InChIKey is VROUOYSBYGPRJC-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-3-phenylpropanoate?
tert-butyl (3S)-3-hydroxy-3-phenylpropanoate has a molecular weight of 222.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10922102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).