[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C14H14Cl4N2O3 — CID 2482641

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl4N2O3/c1-7-4-2-3-5-20(7)8(21)6-23-14(22)12-10(16)9(15)11(17)13(18)19-12/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyONDDCROLWRECAL-ZETCQYMHSA-N
MW400.09 g/mol
LogP4.25
Rot. Bonds3

About [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 2482641) has the molecular formula C14H14Cl4N2O3 and a molecular weight of 400.09 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID2482641
Molecular FormulaC14H14Cl4N2O3
Molecular Weight400.09 g/mol
Exact Mass397.98
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H14Cl4N2O3/c1-7-4-2-3-5-20(7)8(21)6-23-14(22)12-10(16)9(15)11(17)13(18)19-12/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyONDDCROLWRECAL-ZETCQYMHSA-N
XLogP4.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 54.25
H-Bond Donors ≤ 50
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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 2482641) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is C[C@H]1CCCCN1C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is ONDDCROLWRECAL-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14Cl4N2O3/c1-7-4-2-3-5-20(7)8(21)6-23-14(22)12-10(16)9(15)11(17)13(18)19-12/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 400.09 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 2482641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).