methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate

C13H17NO3 — CID 115142441

IUPACmethyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1cc(C)ccc1C
InChIInChI=1S/C13H17NO3/c1-9-5-6-10(2)11(7-9)8-14(3)12(15)13(16)17-4/h5-7H,8H2,1-4H3
InChIKeyZUUVHGBCVFXZNZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate

methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate (PubChem CID 115142441) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate
PubChem CID115142441
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1cc(C)ccc1C
InChIInChI=1S/C13H17NO3/c1-9-5-6-10(2)11(7-9)8-14(3)12(15)13(16)17-4/h5-7H,8H2,1-4H3
InChIKeyZUUVHGBCVFXZNZ-UHFFFAOYSA-N
XLogP1.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoate
CID 115128462
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
N-[(2,5-dimethylphenyl)methyl]-N-methyl-2-pyridin-4-ylacetamide
CID 122142215
methyl N-methyl-N-[(2,3,4-trimethylphenyl)methyl]carbamate
CID 115190697
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
4-amino-N-[(2,5-dimethylphenyl)methyl]-N,3,3-trimethylbutanamide
CID 115157370
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
[(2,5-dimethylphenyl)methyl-methylamino]methanol
CID 115229092
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
2-(2,5-dimethylphenyl)-N-methylacetohydrazide
CID 116844756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate (CID 115142441) is methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate is COC(=O)C(=O)N(C)Cc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate?
The InChIKey is ZUUVHGBCVFXZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-5-6-10(2)11(7-9)8-14(3)12(15)13(16)17-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate?
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 115142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).