[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C14H15Cl3N2O5S — CID 2484907

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl3N2O5S/c1-2-19(8-3-4-25(22,23)7-8)10(20)6-24-14(21)13-12(17)11(16)9(15)5-18-13/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1
InChIKeyNZSUSFNEMILYPH-MRVPVSSYSA-N
MW429.71 g/mol
LogP2.23
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484907) has the molecular formula C14H15Cl3N2O5S and a molecular weight of 429.71 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484907
Molecular FormulaC14H15Cl3N2O5S
Molecular Weight429.71 g/mol
Exact Mass427.98
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl3N2O5S/c1-2-19(8-3-4-25(22,23)7-8)10(20)6-24-14(21)13-12(17)11(16)9(15)5-18-13/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1
InChIKeyNZSUSFNEMILYPH-MRVPVSSYSA-N
XLogP2.23
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2484907) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is NZSUSFNEMILYPH-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O5S/c1-2-19(8-3-4-25(22,23)7-8)10(20)6-24-14(21)13-12(17)11(16)9(15)5-18-13/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 429.71 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).