methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate

C13H17ClN2O3 — CID 126600693

IUPACmethyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C13H17ClN2O3/c1-8-6-16(7-9(2)19-8)12-5-10(13(17)18-3)4-11(14)15-12/h4-5,8-9H,6-7H2,1-3H3/t8-,9+
InChIKeyJXEPWXVEODGDOR-DTORHVGOSA-N
MW284.74 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate

methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate (PubChem CID 126600693) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate
PubChem CID126600693
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C13H17ClN2O3/c1-8-6-16(7-9(2)19-8)12-5-10(13(17)18-3)4-11(14)15-12/h4-5,8-9H,6-7H2,1-3H3/t8-,9+
InChIKeyJXEPWXVEODGDOR-DTORHVGOSA-N
XLogP2.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate (CID 126600693) is methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate?
The InChIKey is JXEPWXVEODGDOR-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-6-16(7-9(2)19-8)12-5-10(13(17)18-3)4-11(14)15-12/h4-5,8-9H,6-7H2,1-3H3/t8-,9+.
What are the key properties of methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate?
methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate has a molecular weight of 284.74 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 126600693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).