methyl 2-[(2,2-dichloroacetyl)amino]acetate

C5H7Cl2NO3 — CID 3338030

IUPACmethyl 2-[(2,2-dichloroacetyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO3/c1-11-3(9)2-8-5(10)4(6)7/h4H,2H2,1H3,(H,8,10)
InChIKeyMLFIIHRADHDUAI-UHFFFAOYSA-N
MW200.02 g/mol
LogP0.08
Rot. Bonds3

About methyl 2-[(2,2-dichloroacetyl)amino]acetate

methyl 2-[(2,2-dichloroacetyl)amino]acetate (PubChem CID 3338030) has the molecular formula C5H7Cl2NO3 and a molecular weight of 200.02 g/mol. Its IUPAC name is methyl 2-[(2,2-dichloroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dichloroacetyl)amino]acetate
PubChem CID3338030
Molecular FormulaC5H7Cl2NO3
Molecular Weight200.02 g/mol
Exact Mass198.98
IUPAC Namemethyl 2-[(2,2-dichloroacetyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO3/c1-11-3(9)2-8-5(10)4(6)7/h4H,2H2,1H3,(H,8,10)
InChIKeyMLFIIHRADHDUAI-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.02
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(2-chloroacetamido)acetate
CID 2387220
Ethyl 2-(2-chloroacetamido)acetate
CID 179518
Methyl 2-(2-chloropropanamido)acetate
CID 24696243
Ethyl 2-chloro-2-acetamidoacetate
CID 44557246
(S)-Methyl 2-(2-chloroacetamido)propanoate
CID 14260836
n-(Dichloroacetyl)glycine
CID 229838
Methyl N-(chloroacetyl)alaninate
CID 14260835
methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate
CID 134918343
2-((2-Chloro-1-oxoethyl)amino)ethyl acetate
CID 3022353
Ethyl N-(2-chloropropanoyl)glycinate
CID 60811476
Butyl 2-[(2-chloroacetyl)amino]acetate
CID 85529733
propyl (2S)-2-acetamido-2-chloroacetate
CID 88008334

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]acetate?
The IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]acetate (CID 3338030) is methyl 2-[(2,2-dichloroacetyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2,2-dichloroacetyl)amino]acetate?
The canonical SMILES for methyl 2-[(2,2-dichloroacetyl)amino]acetate is COC(=O)CNC(=O)C(Cl)Cl.
What is the InChIKey of methyl 2-[(2,2-dichloroacetyl)amino]acetate?
The InChIKey is MLFIIHRADHDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO3/c1-11-3(9)2-8-5(10)4(6)7/h4H,2H2,1H3,(H,8,10).
What are the key properties of methyl 2-[(2,2-dichloroacetyl)amino]acetate?
methyl 2-[(2,2-dichloroacetyl)amino]acetate has a molecular weight of 200.02 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dichloroacetyl)amino]acetate is sourced from PubChem (CID 3338030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).