methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate

C12H12N2O3 — CID 112617191

IUPACmethyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-14(11(15)12(16)17-2)8-10-5-3-4-9(6-10)7-13/h3-6H,8H2,1-2H3
InChIKeyXTDUZXWMYLOEBC-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.69
Rot. Bonds2

About methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate

methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate (PubChem CID 112617191) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
PubChem CID112617191
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-14(11(15)12(16)17-2)8-10-5-3-4-9(6-10)7-13/h3-6H,8H2,1-2H3
InChIKeyXTDUZXWMYLOEBC-UHFFFAOYSA-N
XLogP0.69
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77074178
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
CID 65168992
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
2-amino-N-[(3-cyanophenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81083572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate (CID 112617191) is methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate is COC(=O)C(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate?
The InChIKey is XTDUZXWMYLOEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14(11(15)12(16)17-2)8-10-5-3-4-9(6-10)7-13/h3-6H,8H2,1-2H3.
What are the key properties of methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate?
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate has a molecular weight of 232.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 112617191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).