methyl (2S)-2-hydroxy-2-phenylacetate

C9H10O3 — CID 643570

IUPACmethyl (2S)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
InChIKeyITATYELQCJRCCK-QMMMGPOBSA-N
MW166.18 g/mol
LogP0.89
Rot. Bonds2

About methyl (2S)-2-hydroxy-2-phenylacetate

methyl (2S)-2-hydroxy-2-phenylacetate (PubChem CID 643570) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-phenylacetate
PubChem CID643570
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl (2S)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
InChIKeyITATYELQCJRCCK-QMMMGPOBSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-phenylacetate (CID 643570) is methyl (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-phenylacetate is COC(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is ITATYELQCJRCCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-phenylacetate?
methyl (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 166.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 643570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).