methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate

C13H15NO3Se — CID 15262419

IUPACmethyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
SMILESCOC(=O)C(CC(C#N)[Se]c1ccccc1)OC
InChIInChI=1S/C13H15NO3Se/c1-16-12(13(15)17-2)8-11(9-14)18-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyMBNIVZPMEBKMTM-UHFFFAOYSA-N
MW312.23 g/mol
LogP0.91
Rot. Bonds6

About methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate

methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate (PubChem CID 15262419) has the molecular formula C13H15NO3Se and a molecular weight of 312.23 g/mol. Its IUPAC name is methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
PubChem CID15262419
Molecular FormulaC13H15NO3Se
Molecular Weight312.23 g/mol
Exact Mass313.02
IUPAC Namemethyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
SMILESCOC(=O)C(CC(C#N)[Se]c1ccccc1)OC
InChIInChI=1S/C13H15NO3Se/c1-16-12(13(15)17-2)8-11(9-14)18-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyMBNIVZPMEBKMTM-UHFFFAOYSA-N
XLogP0.91
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate 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 2-phenylselanylpropanoate
CID 5323788
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
methyl 3-cyano-2-methoxypropanoate
CID 558532
dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate
CID 15322369
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
CID 10766047
methyl 2-(4-methoxyphenoxy)-2-phenylselanylacetate
CID 15262417
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
3-methoxy-2-phenylselanylbutan-1-ol
CID 10890597
dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate?
The IUPAC name of methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate (CID 15262419) is methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate.
What is the SMILES notation for methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate?
The canonical SMILES for methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate is COC(=O)C(CC(C#N)[Se]c1ccccc1)OC.
What is the InChIKey of methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate?
The InChIKey is MBNIVZPMEBKMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3Se/c1-16-12(13(15)17-2)8-11(9-14)18-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3.
What are the key properties of methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate?
methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate has a molecular weight of 312.23 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate is sourced from PubChem (CID 15262419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).