benzyl (2S)-2-hydroxy-2-phenylbutanoate

C17H18O3 — CID 155930279

IUPACbenzyl (2S)-2-hydroxy-2-phenylbutanoate
SMILESCC[C@@](O)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3/c1-2-17(19,15-11-7-4-8-12-15)16(18)20-13-14-9-5-3-6-10-14/h3-12,19H,2,13H2,1H3/t17-/m0/s1
InChIKeyKWBALKHCCGITGT-KRWDZBQOSA-N
MW270.33 g/mol
LogP3.03
Rot. Bonds5

About benzyl (2S)-2-hydroxy-2-phenylbutanoate

benzyl (2S)-2-hydroxy-2-phenylbutanoate (PubChem CID 155930279) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl (2S)-2-hydroxy-2-phenylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-hydroxy-2-phenylbutanoate
PubChem CID155930279
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namebenzyl (2S)-2-hydroxy-2-phenylbutanoate
SMILESCC[C@@](O)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3/c1-2-17(19,15-11-7-4-8-12-15)16(18)20-13-14-9-5-3-6-10-14/h3-12,19H,2,13H2,1H3/t17-/m0/s1
InChIKeyKWBALKHCCGITGT-KRWDZBQOSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
4-O-benzyl 1-O-ethyl (2S)-2-hydroxy-2-(4-iodophenyl)butanedioate
CID 102160244
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
CID 174345690

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-hydroxy-2-phenylbutanoate?
The IUPAC name of benzyl (2S)-2-hydroxy-2-phenylbutanoate (CID 155930279) is benzyl (2S)-2-hydroxy-2-phenylbutanoate.
What is the SMILES notation for benzyl (2S)-2-hydroxy-2-phenylbutanoate?
The canonical SMILES for benzyl (2S)-2-hydroxy-2-phenylbutanoate is CC[C@@](O)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-hydroxy-2-phenylbutanoate?
The InChIKey is KWBALKHCCGITGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-17(19,15-11-7-4-8-12-15)16(18)20-13-14-9-5-3-6-10-14/h3-12,19H,2,13H2,1H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-hydroxy-2-phenylbutanoate?
benzyl (2S)-2-hydroxy-2-phenylbutanoate has a molecular weight of 270.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-hydroxy-2-phenylbutanoate is sourced from PubChem (CID 155930279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).