diethyl 2-[(2-chloroacetyl)amino]butanedioate

C10H16ClNO5 — CID 78069321

IUPACdiethyl 2-[(2-chloroacetyl)amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)CCl)C(=O)OCC
InChIInChI=1S/C10H16ClNO5/c1-3-16-9(14)5-7(10(15)17-4-2)12-8(13)6-11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyLRHZXFKFNLJDBY-UHFFFAOYSA-N
MW265.69 g/mol
LogP0.23
Rot. Bonds7

About diethyl 2-[(2-chloroacetyl)amino]butanedioate

diethyl 2-[(2-chloroacetyl)amino]butanedioate (PubChem CID 78069321) has the molecular formula C10H16ClNO5 and a molecular weight of 265.69 g/mol. Its IUPAC name is diethyl 2-[(2-chloroacetyl)amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-chloroacetyl)amino]butanedioate
PubChem CID78069321
Molecular FormulaC10H16ClNO5
Molecular Weight265.69 g/mol
Exact Mass265.07
IUPAC Namediethyl 2-[(2-chloroacetyl)amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)CCl)C(=O)OCC
InChIInChI=1S/C10H16ClNO5/c1-3-16-9(14)5-7(10(15)17-4-2)12-8(13)6-11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyLRHZXFKFNLJDBY-UHFFFAOYSA-N
XLogP0.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
CID 101451173
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
1-O-ethyl 4-O-propyl 2-[(2-hydroxyacetyl)amino]butanedioate
CID 129308263
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate
CID 136575188
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 2-chloroacetate
CID 7751
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chloroacetyl)amino]butanedioate?
The IUPAC name of diethyl 2-[(2-chloroacetyl)amino]butanedioate (CID 78069321) is diethyl 2-[(2-chloroacetyl)amino]butanedioate.
What is the SMILES notation for diethyl 2-[(2-chloroacetyl)amino]butanedioate?
The canonical SMILES for diethyl 2-[(2-chloroacetyl)amino]butanedioate is CCOC(=O)CC(NC(=O)CCl)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-chloroacetyl)amino]butanedioate?
The InChIKey is LRHZXFKFNLJDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO5/c1-3-16-9(14)5-7(10(15)17-4-2)12-8(13)6-11/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of diethyl 2-[(2-chloroacetyl)amino]butanedioate?
diethyl 2-[(2-chloroacetyl)amino]butanedioate has a molecular weight of 265.69 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chloroacetyl)amino]butanedioate is sourced from PubChem (CID 78069321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).