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

C14H16Cl3N3O3 — CID 7633938

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)C1
InChIInChI=1S/C14H16Cl3N3O3/c1-7-3-2-4-20(5-7)8(21)6-23-14(22)12-9(15)11(18)10(16)13(17)19-12/h7H,2-6H2,1H3,(H2,18,19)/t7-/m0/s1
InChIKeyGIFZDDBEMMMPHD-ZETCQYMHSA-N
MW380.66 g/mol
LogP3.04
Rot. Bonds3

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

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 7633938) has the molecular formula C14H16Cl3N3O3 and a molecular weight of 380.66 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID7633938
Molecular FormulaC14H16Cl3N3O3
Molecular Weight380.66 g/mol
Exact Mass379.03
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)C1
InChIInChI=1S/C14H16Cl3N3O3/c1-7-3-2-4-20(5-7)8(21)6-23-14(22)12-9(15)11(18)10(16)13(17)19-12/h7H,2-6H2,1H3,(H2,18,19)/t7-/m0/s1
InChIKeyGIFZDDBEMMMPHD-ZETCQYMHSA-N
XLogP3.04
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024086
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500183
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009944
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5111355
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4062713
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4878205
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625563
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 7633938) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is GIFZDDBEMMMPHD-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H16Cl3N3O3/c1-7-3-2-4-20(5-7)8(21)6-23-14(22)12-9(15)11(18)10(16)13(17)19-12/h7H,2-6H2,1H3,(H2,18,19)/t7-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 380.66 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7633938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).