ethyl 2-[carbonochloridoyl(ethyl)amino]acetate

C7H12ClNO3 — CID 168874340

IUPACethyl 2-[carbonochloridoyl(ethyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)Cl
InChIInChI=1S/C7H12ClNO3/c1-3-9(7(8)11)5-6(10)12-4-2/h3-5H2,1-2H3
InChIKeyCQKKPXSNTMUJOT-UHFFFAOYSA-N
MW193.63 g/mol
LogP1.23
Rot. Bonds4

About ethyl 2-[carbonochloridoyl(ethyl)amino]acetate

ethyl 2-[carbonochloridoyl(ethyl)amino]acetate (PubChem CID 168874340) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is ethyl 2-[carbonochloridoyl(ethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[carbonochloridoyl(ethyl)amino]acetate
PubChem CID168874340
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Nameethyl 2-[carbonochloridoyl(ethyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)Cl
InChIInChI=1S/C7H12ClNO3/c1-3-9(7(8)11)5-6(10)12-4-2/h3-5H2,1-2H3
InChIKeyCQKKPXSNTMUJOT-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024
ethyl 2-[ethyl(2-methylpropanoyl)amino]acetate
CID 61021514
2-[carboxymethyl-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]acetic acid
CID 63644812
ethyl 2-[2-bromopropanoyl(ethyl)amino]acetate
CID 107905016
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
ethyl 2-[tert-butylcarbamoyl(ethyl)amino]acetate
CID 61012269
ethyl 2-[ethyl-(2-methylsulfonylacetyl)amino]acetate
CID 61342746
ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
CID 61011838
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl 2-[ethyl-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
CID 170570488
ethyl 2-[ethyl(5-hydroxypentanoyl)amino]acetate
CID 107860351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[carbonochloridoyl(ethyl)amino]acetate?
The IUPAC name of ethyl 2-[carbonochloridoyl(ethyl)amino]acetate (CID 168874340) is ethyl 2-[carbonochloridoyl(ethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[carbonochloridoyl(ethyl)amino]acetate?
The canonical SMILES for ethyl 2-[carbonochloridoyl(ethyl)amino]acetate is CCOC(=O)CN(CC)C(=O)Cl.
What is the InChIKey of ethyl 2-[carbonochloridoyl(ethyl)amino]acetate?
The InChIKey is CQKKPXSNTMUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3/c1-3-9(7(8)11)5-6(10)12-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-[carbonochloridoyl(ethyl)amino]acetate?
ethyl 2-[carbonochloridoyl(ethyl)amino]acetate has a molecular weight of 193.63 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[carbonochloridoyl(ethyl)amino]acetate is sourced from PubChem (CID 168874340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).