[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate

C12H16N2O4 — CID 118172748

IUPAC[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate
SMILESC[C@@H]1CN(c2cccc(OC(=O)O)n2)C[C@H](C)O1
InChIInChI=1S/C12H16N2O4/c1-8-6-14(7-9(2)17-8)10-4-3-5-11(13-10)18-12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t8-,9+
InChIKeyKETPLTWMATVNTB-DTORHVGOSA-N
MW252.27 g/mol
LogP1.75
Rot. Bonds2

About [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate

[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 118172748) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate
PubChem CID118172748
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate
SMILESC[C@@H]1CN(c2cccc(OC(=O)O)n2)C[C@H](C)O1
InChIInChI=1S/C12H16N2O4/c1-8-6-14(7-9(2)17-8)10-4-3-5-11(13-10)18-12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t8-,9+
InChIKeyKETPLTWMATVNTB-DTORHVGOSA-N
XLogP1.75
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate (CID 118172748) is [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate is C[C@@H]1CN(c2cccc(OC(=O)O)n2)C[C@H](C)O1.
What is the InChIKey of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is KETPLTWMATVNTB-DTORHVGOSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-6-14(7-9(2)17-8)10-4-3-5-11(13-10)18-12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t8-,9+.
What are the key properties of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate?
[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 252.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 118172748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).