(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate

C11H9Cl3N4O4 — CID 169081240

IUPAC(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate
SMILES[N-]=[N+]=Nc1ccc(CC(=O)ONC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H9Cl3N4O4/c12-11(13,14)6-21-10(20)17-22-9(19)5-7-1-3-8(4-2-7)16-18-15/h1-4H,5-6H2,(H,17,20)
InChIKeyNCNDDWVUSRLFPI-UHFFFAOYSA-N
MW367.58 g/mol
LogP3.73
Rot. Bonds4

About (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate

(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate (PubChem CID 169081240) has the molecular formula C11H9Cl3N4O4 and a molecular weight of 367.58 g/mol. Its IUPAC name is (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate.

Molecular Properties

Compound Name(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate
PubChem CID169081240
Molecular FormulaC11H9Cl3N4O4
Molecular Weight367.58 g/mol
Exact Mass365.97
IUPAC Name(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate
SMILES[N-]=[N+]=Nc1ccc(CC(=O)ONC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H9Cl3N4O4/c12-11(13,14)6-21-10(20)17-22-9(19)5-7-1-3-8(4-2-7)16-18-15/h1-4H,5-6H2,(H,17,20)
InChIKeyNCNDDWVUSRLFPI-UHFFFAOYSA-N
XLogP3.73
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate?
The IUPAC name of (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate (CID 169081240) is (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate.
What is the SMILES notation for (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate?
The canonical SMILES for (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate is [N-]=[N+]=Nc1ccc(CC(=O)ONC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate?
The InChIKey is NCNDDWVUSRLFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N4O4/c12-11(13,14)6-21-10(20)17-22-9(19)5-7-1-3-8(4-2-7)16-18-15/h1-4H,5-6H2,(H,17,20).
What are the key properties of (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate?
(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate has a molecular weight of 367.58 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate is sourced from PubChem (CID 169081240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).