[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C19H19Cl3N2O3 — CID 2484882

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H19Cl3N2O3/c1-19(2,3)24(10-12-7-5-4-6-8-12)14(25)11-27-18(26)17-16(22)15(21)13(20)9-23-17/h4-9H,10-11H2,1-3H3
InChIKeyMTRXJBKDHPVRCX-UHFFFAOYSA-N
MW429.73 g/mol
LogP5.03
Rot. Bonds5

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484882) has the molecular formula C19H19Cl3N2O3 and a molecular weight of 429.73 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484882
Molecular FormulaC19H19Cl3N2O3
Molecular Weight429.73 g/mol
Exact Mass428.05
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C19H19Cl3N2O3/c1-19(2,3)24(10-12-7-5-4-6-8-12)14(25)11-27-18(26)17-16(22)15(21)13(20)9-23-17/h4-9H,10-11H2,1-3H3
InChIKeyMTRXJBKDHPVRCX-UHFFFAOYSA-N
XLogP5.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2484882) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is MTRXJBKDHPVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O3/c1-19(2,3)24(10-12-7-5-4-6-8-12)14(25)11-27-18(26)17-16(22)15(21)13(20)9-23-17/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 429.73 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).