methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate

C13H12Cl3NO6 — CID 169081252

IUPACmethyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)ONC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H12Cl3NO6/c1-21-11(19)9-4-2-8(3-5-9)6-10(18)23-17-12(20)22-7-13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeySCNSUMMIIKCCSF-UHFFFAOYSA-N
MW384.60 g/mol
LogP2.57
Rot. Bonds4

About methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate

methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate (PubChem CID 169081252) has the molecular formula C13H12Cl3NO6 and a molecular weight of 384.60 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate
PubChem CID169081252
Molecular FormulaC13H12Cl3NO6
Molecular Weight384.60 g/mol
Exact Mass382.97
IUPAC Namemethyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)ONC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H12Cl3NO6/c1-21-11(19)9-4-2-8(3-5-9)6-10(18)23-17-12(20)22-7-13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeySCNSUMMIIKCCSF-UHFFFAOYSA-N
XLogP2.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate
CID 169081240
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
methyl 4-[2-(difluoromethoxy)-2-oxoethyl]benzoate
CID 68998340
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7750430
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate?
The IUPAC name of methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate (CID 169081252) is methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate is COC(=O)c1ccc(CC(=O)ONC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate?
The InChIKey is SCNSUMMIIKCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO6/c1-21-11(19)9-4-2-8(3-5-9)6-10(18)23-17-12(20)22-7-13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20).
What are the key properties of methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate?
methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate has a molecular weight of 384.60 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-(2,2,2-trichloroethoxycarbonylamino)oxyethyl]benzoate is sourced from PubChem (CID 169081252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).