methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate

C13H14N2O3 — CID 101373466

IUPACmethyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate
SMILESCOC(=O)C(c1ccc(C#N)cc1)N(C)C(C)=O
InChIInChI=1S/C13H14N2O3/c1-9(16)15(2)12(13(17)18-3)11-6-4-10(8-14)5-7-11/h4-7,12H,1-3H3
InChIKeyCGBQHFHYHOKLQB-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate

methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate (PubChem CID 101373466) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate
PubChem CID101373466
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate
SMILESCOC(=O)C(c1ccc(C#N)cc1)N(C)C(C)=O
InChIInChI=1S/C13H14N2O3/c1-9(16)15(2)12(13(17)18-3)11-6-4-10(8-14)5-7-11/h4-7,12H,1-3H3
InChIKeyCGBQHFHYHOKLQB-UHFFFAOYSA-N
XLogP1.25
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate
CID 51132529
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate
CID 14318910
N-(4-cyanophenoxy)acetamide
CID 174609340
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
N-(4-cyanophenoxy)-2-oxopropanamide
CID 175370442
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate?
The IUPAC name of methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate (CID 101373466) is methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate.
What is the SMILES notation for methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate?
The canonical SMILES for methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate is COC(=O)C(c1ccc(C#N)cc1)N(C)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate?
The InChIKey is CGBQHFHYHOKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)15(2)12(13(17)18-3)11-6-4-10(8-14)5-7-11/h4-7,12H,1-3H3.
What are the key properties of methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate?
methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate has a molecular weight of 246.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate is sourced from PubChem (CID 101373466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).