[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C15H19Cl3N3O3+ — CID 7633803

IUPAC[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)C1
InChIInChI=1S/C15H18Cl3N3O3/c1-7-3-8(2)5-21(4-7)9(22)6-24-15(23)13-10(16)12(19)11(17)14(18)20-13/h7-8H,3-6H2,1-2H3,(H2,19,20)/p+1/t7-,8+
InChIKeyGMCJUALXIRGKFU-OCAPTIKFSA-O
MW395.69 g/mol
LogP2.70
Rot. Bonds3

About [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 7633803) has the molecular formula C15H19Cl3N3O3+ and a molecular weight of 395.69 g/mol. Its IUPAC name is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID7633803
Molecular FormulaC15H19Cl3N3O3+
Molecular Weight395.69 g/mol
Exact Mass394.05
IUPAC Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)C1
InChIInChI=1S/C15H18Cl3N3O3/c1-7-3-8(2)5-21(4-7)9(22)6-24-15(23)13-10(16)12(19)11(17)14(18)20-13/h7-8H,3-6H2,1-2H3,(H2,19,20)/p+1/t7-,8+
InChIKeyGMCJUALXIRGKFU-OCAPTIKFSA-O
XLogP2.70
TPSA86.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 52.70
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 [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 7633803) is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)C1.
What is the InChIKey of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is GMCJUALXIRGKFU-OCAPTIKFSA-O. The full InChI is InChI=1S/C15H18Cl3N3O3/c1-7-3-8(2)5-21(4-7)9(22)6-24-15(23)13-10(16)12(19)11(17)14(18)20-13/h7-8H,3-6H2,1-2H3,(H2,19,20)/p+1/t7-,8+.
What are the key properties of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 395.69 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7633803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).