methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate

C12H14O4 — CID 101479672

IUPACmethyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
SMILESCOC(=O)[C@](O)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O4/c1-9(13)12(15,11(14)16-2)8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3/t12-/m0/s1
InChIKeyHOBDYWKDAKDUDP-LBPRGKRZSA-N
MW222.24 g/mol
LogP0.72
Rot. Bonds4

About methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate

methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate (PubChem CID 101479672) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
PubChem CID101479672
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
SMILESCOC(=O)[C@](O)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O4/c1-9(13)12(15,11(14)16-2)8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3/t12-/m0/s1
InChIKeyHOBDYWKDAKDUDP-LBPRGKRZSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate
CID 68941848
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate (CID 101479672) is methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate is COC(=O)[C@](O)(Cc1ccccc1)C(C)=O.
What is the InChIKey of methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate?
The InChIKey is HOBDYWKDAKDUDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(13)12(15,11(14)16-2)8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate?
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate has a molecular weight of 222.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 101479672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).