[2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

C13H12Cl3NO4 — CID 2350080

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CC1
InChIInChI=1S/C13H12Cl3NO4/c14-8-3-10(16)11(4-9(8)15)20-6-13(19)21-5-12(18)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyBUGYEUGXZDTGFU-UHFFFAOYSA-N
MW352.60 g/mol
LogP2.85
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 2350080) has the molecular formula C13H12Cl3NO4 and a molecular weight of 352.60 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID2350080
Molecular FormulaC13H12Cl3NO4
Molecular Weight352.60 g/mol
Exact Mass350.98
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CC1
InChIInChI=1S/C13H12Cl3NO4/c14-8-3-10(16)11(4-9(8)15)20-6-13(19)21-5-12(18)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyBUGYEUGXZDTGFU-UHFFFAOYSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 2350080) is [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is BUGYEUGXZDTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO4/c14-8-3-10(16)11(4-9(8)15)20-6-13(19)21-5-12(18)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,18).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 352.60 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 2350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).