methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate

C16H20N2O3 — CID 142473319

IUPACmethyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C#N)C(=O)C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-16(2,3)15(20)18(11-14(19)21-4)10-13-8-6-5-7-12(13)9-17/h5-8H,10-11H2,1-4H3
InChIKeyVRGROOUJLFNUND-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate

methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate (PubChem CID 142473319) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
PubChem CID142473319
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C#N)C(=O)C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-16(2,3)15(20)18(11-14(19)21-4)10-13-8-6-5-7-12(13)9-17/h5-8H,10-11H2,1-4H3
InChIKeyVRGROOUJLFNUND-UHFFFAOYSA-N
XLogP2.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
CID 159229214
methyl 2-[2,2-dimethylpropanoyl-[[2-(1-methoxyethyl)phenyl]methyl]amino]acetate
CID 160793774
ethyl N-[(2-cyanophenyl)methyl]-N-ethylcarbamate
CID 61355544
2-[(2-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 43216435
2-[(2-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60693832
ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate
CID 56805345
N-[(2-cyanophenyl)methyl]-N-ethyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 79264374
2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid
CID 159229213
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
CID 82327928
2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
CID 54875994
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide
CID 104913445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate?
The IUPAC name of methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate (CID 142473319) is methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate is COC(=O)CN(Cc1ccccc1C#N)C(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate?
The InChIKey is VRGROOUJLFNUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)15(20)18(11-14(19)21-4)10-13-8-6-5-7-12(13)9-17/h5-8H,10-11H2,1-4H3.
What are the key properties of methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate?
methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate has a molecular weight of 288.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate is sourced from PubChem (CID 142473319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).