[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C13H14Cl3N3O4 — CID 7633897

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1Cl
InChIInChI=1S/C13H14Cl3N3O4/c14-8-10(17)9(15)12(16)19-11(8)13(21)23-5-7(20)18-4-6-2-1-3-22-6/h6H,1-5H2,(H2,17,19)(H,18,20)/t6-/m1/s1
InChIKeyOFFADQCGZXRCFQ-ZCFIWIBFSA-N
MW382.63 g/mol
LogP2.08
Rot. Bonds5

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 7633897) has the molecular formula C13H14Cl3N3O4 and a molecular weight of 382.63 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID7633897
Molecular FormulaC13H14Cl3N3O4
Molecular Weight382.63 g/mol
Exact Mass381.00
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1Cl
InChIInChI=1S/C13H14Cl3N3O4/c14-8-10(17)9(15)12(16)19-11(8)13(21)23-5-7(20)18-4-6-2-1-3-22-6/h6H,1-5H2,(H2,17,19)(H,18,20)/t6-/m1/s1
InChIKeyOFFADQCGZXRCFQ-ZCFIWIBFSA-N
XLogP2.08
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
CID 2362130
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2391052
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 7633897) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1Cl.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is OFFADQCGZXRCFQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H14Cl3N3O4/c14-8-10(17)9(15)12(16)19-11(8)13(21)23-5-7(20)18-4-6-2-1-3-22-6/h6H,1-5H2,(H2,17,19)(H,18,20)/t6-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 382.63 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7633897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).