ethyl 2-acetamido-2-chloroacetate

C6H10ClNO3 — CID 44557246

IUPACethyl 2-acetamido-2-chloroacetate
SMILESCCOC(=O)C(Cl)NC(C)=O
InChIInChI=1S/C6H10ClNO3/c1-3-11-6(10)5(7)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)
InChIKeyCHYHOSYHUSIVCU-UHFFFAOYSA-N
MW179.60 g/mol
LogP0.25
Rot. Bonds3

About ethyl 2-acetamido-2-chloroacetate

ethyl 2-acetamido-2-chloroacetate (PubChem CID 44557246) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is ethyl 2-acetamido-2-chloroacetate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-chloroacetate
PubChem CID44557246
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Nameethyl 2-acetamido-2-chloroacetate
SMILESCCOC(=O)C(Cl)NC(C)=O
InChIInChI=1S/C6H10ClNO3/c1-3-11-6(10)5(7)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)
InChIKeyCHYHOSYHUSIVCU-UHFFFAOYSA-N
XLogP0.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
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2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
ethyl (2R)-2-acetamido-2-(dimethylamino)acetate
CID 92980719
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
ethyl 2-acetamido-4-bromopent-4-enoate
CID 11086621
(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium
CID 19029223
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
1-chloro-2-ethoxy-2-oxo-1-(sulfinatoamino)ethane
CID 91003804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-chloroacetate?
The IUPAC name of ethyl 2-acetamido-2-chloroacetate (CID 44557246) is ethyl 2-acetamido-2-chloroacetate.
What is the SMILES notation for ethyl 2-acetamido-2-chloroacetate?
The canonical SMILES for ethyl 2-acetamido-2-chloroacetate is CCOC(=O)C(Cl)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-2-chloroacetate?
The InChIKey is CHYHOSYHUSIVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3/c1-3-11-6(10)5(7)8-4(2)9/h5H,3H2,1-2H3,(H,8,9).
What are the key properties of ethyl 2-acetamido-2-chloroacetate?
ethyl 2-acetamido-2-chloroacetate has a molecular weight of 179.60 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-chloroacetate is sourced from PubChem (CID 44557246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).