ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate

C15H21NO3 — CID 115141970

IUPACethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
SMILESCCOC(=O)C(=O)NCc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H21NO3/c1-6-19-15(18)14(17)16-8-13-11(4)9(2)7-10(3)12(13)5/h7H,6,8H2,1-5H3,(H,16,17)
InChIKeyYATXIWRXHWIBCR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.10
Rot. Bonds3

About ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate

ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate (PubChem CID 115141970) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
PubChem CID115141970
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
SMILESCCOC(=O)C(=O)NCc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H21NO3/c1-6-19-15(18)14(17)16-8-13-11(4)9(2)7-10(3)12(13)5/h7H,6,8H2,1-5H3,(H,16,17)
InChIKeyYATXIWRXHWIBCR-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide
CID 115193571
ethyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoacetate
CID 115141968
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
3-amino-N-[(2,3,5,6-tetramethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161513
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
3-amino-2-methyl-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115153649
3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115162496
2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate (CID 115141970) is ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate is CCOC(=O)C(=O)NCc1c(C)c(C)cc(C)c1C.
What is the InChIKey of ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate?
The InChIKey is YATXIWRXHWIBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-6-19-15(18)14(17)16-8-13-11(4)9(2)7-10(3)12(13)5/h7H,6,8H2,1-5H3,(H,16,17).
What are the key properties of ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate?
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate has a molecular weight of 263.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate is sourced from PubChem (CID 115141970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).