(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C17H17Cl3N2O2 — CID 16577218

IUPAC(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C17H17Cl3N2O2/c1-17(2,3)10-6-4-9(5-7-10)8-24-16(23)14-11(18)13(21)12(19)15(20)22-14/h4-7H,8H2,1-3H3,(H2,21,22)
InChIKeyIKPQAMILIYCHNG-UHFFFAOYSA-N
MW387.69 g/mol
LogP5.28
Rot. Bonds3

About (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 16577218) has the molecular formula C17H17Cl3N2O2 and a molecular weight of 387.69 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID16577218
Molecular FormulaC17H17Cl3N2O2
Molecular Weight387.69 g/mol
Exact Mass386.04
IUPAC Name(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C17H17Cl3N2O2/c1-17(2,3)10-6-4-9(5-7-10)8-24-16(23)14-11(18)13(21)12(19)15(20)22-14/h4-7H,8H2,1-3H3,(H2,21,22)
InChIKeyIKPQAMILIYCHNG-UHFFFAOYSA-N
XLogP5.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.69
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 16577218) is (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is CC(C)(C)c1ccc(COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is IKPQAMILIYCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2O2/c1-17(2,3)10-6-4-9(5-7-10)8-24-16(23)14-11(18)13(21)12(19)15(20)22-14/h4-7H,8H2,1-3H3,(H2,21,22).
What are the key properties of (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 387.69 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16577218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).