2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate

C8H12ClNO5 — CID 20514553

IUPAC2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate
SMILESCCC(COC(=O)C(=O)NCl)OC(C)=O
InChIInChI=1S/C8H12ClNO5/c1-3-6(15-5(2)11)4-14-8(13)7(12)10-9/h6H,3-4H2,1-2H3,(H,10,12)
InChIKeyCYJVIXMWCQJVKA-UHFFFAOYSA-N
MW237.64 g/mol
LogP0.14
Rot. Bonds4

About 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate

2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate (PubChem CID 20514553) has the molecular formula C8H12ClNO5 and a molecular weight of 237.64 g/mol. Its IUPAC name is 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate.

Molecular Properties

Compound Name2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate
PubChem CID20514553
Molecular FormulaC8H12ClNO5
Molecular Weight237.64 g/mol
Exact Mass237.04
IUPAC Name2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate
SMILESCCC(COC(=O)C(=O)NCl)OC(C)=O
InChIInChI=1S/C8H12ClNO5/c1-3-6(15-5(2)11)4-14-8(13)7(12)10-9/h6H,3-4H2,1-2H3,(H,10,12)
InChIKeyCYJVIXMWCQJVKA-UHFFFAOYSA-N
XLogP0.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
1-chlorobutan-2-yl acetate
CID 12575174
1-(methylamino)butan-2-yl acetate
CID 88590803
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
2-(1-aminoethenoxy)butyl acetate
CID 155476747
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
2-(2-fluoroprop-2-enoyloxy)butyl 2-fluoroprop-2-enoate
CID 89060077
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
3-acetyloxypentanoic acid
CID 22152680
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate?
The IUPAC name of 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate (CID 20514553) is 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate.
What is the SMILES notation for 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate?
The canonical SMILES for 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate is CCC(COC(=O)C(=O)NCl)OC(C)=O.
What is the InChIKey of 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate?
The InChIKey is CYJVIXMWCQJVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO5/c1-3-6(15-5(2)11)4-14-8(13)7(12)10-9/h6H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate?
2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate has a molecular weight of 237.64 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybutyl 2-(chloroamino)-2-oxoacetate is sourced from PubChem (CID 20514553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).