methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate

C11H9NO3 — CID 98050501

IUPACmethyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
SMILESCOC(=O)[C@H](C#N)C(=O)c1ccccc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m1/s1
InChIKeyMHXYWUNYSPAWFW-SECBINFHSA-N
MW203.20 g/mol
LogP1.18
Rot. Bonds3

About methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate

methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate (PubChem CID 98050501) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
PubChem CID98050501
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
SMILESCOC(=O)[C@H](C#N)C(=O)c1ccccc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m1/s1
InChIKeyMHXYWUNYSPAWFW-SECBINFHSA-N
XLogP1.18
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
2-benzoyl-3-oxo-4-phenoxypentanenitrile
CID 23626067
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl 2-cyano-3-oxo-N,3-diphenylpropanimidothioate
CID 123239608
N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate (CID 98050501) is methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate is COC(=O)[C@H](C#N)C(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate?
The InChIKey is MHXYWUNYSPAWFW-SECBINFHSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate?
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate has a molecular weight of 203.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 98050501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).