[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H20Cl2N2O5S — CID 4885371

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20Cl2N2O5S/c1-10(2)7-20(11-5-6-26(23,24)9-11)14(21)8-25-16(22)15-12(17)3-4-13(18)19-15/h3-4,10-11H,5-9H2,1-2H3
InChIKeyVGRVAOXMTYLIDR-UHFFFAOYSA-N
MW423.32 g/mol
LogP2.22
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4885371) has the molecular formula C16H20Cl2N2O5S and a molecular weight of 423.32 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4885371
Molecular FormulaC16H20Cl2N2O5S
Molecular Weight423.32 g/mol
Exact Mass422.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20Cl2N2O5S/c1-10(2)7-20(11-5-6-26(23,24)9-11)14(21)8-25-16(22)15-12(17)3-4-13(18)19-15/h3-4,10-11H,5-9H2,1-2H3
InChIKeyVGRVAOXMTYLIDR-UHFFFAOYSA-N
XLogP2.22
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4025840
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4838791
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(ethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979818
2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl 3,6-dichloropyridine-2-carboxylate
CID 2633537
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 4529534
[(1,1-Dioxo-1lambda6-thiolan-3-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979806
[(Butan-2-yl)(1,1-dioxo-1lambda6-thiolan-3-yl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979811
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24817886
[2-[Cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16269818
Ethyl 6-chloro-3-(ethylsulfonyl)picolinate
CID 162442589
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2459524
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484907

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 4885371) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is VGRVAOXMTYLIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O5S/c1-10(2)7-20(11-5-6-26(23,24)9-11)14(21)8-25-16(22)15-12(17)3-4-13(18)19-15/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 423.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4885371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).