ethylcarbamoyl 2-chloroacetate

C5H8ClNO3 — CID 91082001

IUPACethylcarbamoyl 2-chloroacetate
SMILESCCNC(=O)OC(=O)CCl
InChIInChI=1S/C5H8ClNO3/c1-2-7-5(9)10-4(8)3-6/h2-3H2,1H3,(H,7,9)
InChIKeyGMICUCXHUAVKCG-UHFFFAOYSA-N
MW165.58 g/mol
LogP0.50
Rot. Bonds2

About ethylcarbamoyl 2-chloroacetate

ethylcarbamoyl 2-chloroacetate (PubChem CID 91082001) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is ethylcarbamoyl 2-chloroacetate.

Molecular Properties

Compound Nameethylcarbamoyl 2-chloroacetate
PubChem CID91082001
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Nameethylcarbamoyl 2-chloroacetate
SMILESCCNC(=O)OC(=O)CCl
InChIInChI=1S/C5H8ClNO3/c1-2-7-5(9)10-4(8)3-6/h2-3H2,1H3,(H,7,9)
InChIKeyGMICUCXHUAVKCG-UHFFFAOYSA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-chloroacetyl) 2-chloroacetate
CID 10946
2-methylpropylcarbamoyl propanoate
CID 91372845
2-chloro-N-ethylacetamide;hydrochloride
CID 141251564
acetyl acetate;(2-chloroacetyl) 2-chloroacetate
CID 88728166
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl 2-chloroacetate
CID 7751
hydrazinyl N-ethylcarbamate
CID 54234991
2-(2-methylpropylamino)ethyl N-ethylcarbamate
CID 138728445
1,1,2-trifluoroethyl N-ethylcarbamate
CID 173025473
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
CID 59950979

Frequently Asked Questions

What is the IUPAC name of ethylcarbamoyl 2-chloroacetate?
The IUPAC name of ethylcarbamoyl 2-chloroacetate (CID 91082001) is ethylcarbamoyl 2-chloroacetate.
What is the SMILES notation for ethylcarbamoyl 2-chloroacetate?
The canonical SMILES for ethylcarbamoyl 2-chloroacetate is CCNC(=O)OC(=O)CCl.
What is the InChIKey of ethylcarbamoyl 2-chloroacetate?
The InChIKey is GMICUCXHUAVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-2-7-5(9)10-4(8)3-6/h2-3H2,1H3,(H,7,9).
What are the key properties of ethylcarbamoyl 2-chloroacetate?
ethylcarbamoyl 2-chloroacetate has a molecular weight of 165.58 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamoyl 2-chloroacetate is sourced from PubChem (CID 91082001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).