(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one

C11H19NO3 — CID 175887203

IUPAC(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCOC[C@@]1(CO)C(=O)[C@H]2CCN1[C@@H](C)C2
InChIInChI=1S/C11H19NO3/c1-8-5-9-3-4-12(8)11(6-13,7-15-2)10(9)14/h8-9,13H,3-7H2,1-2H3/t8-,9-,11-/m0/s1
InChIKeyKGKNXOBCXUCHDN-QXEWZRGKSA-N
MW213.28 g/mol
LogP0.05
Rot. Bonds3

About (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one

(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 175887203) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID175887203
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCOC[C@@]1(CO)C(=O)[C@H]2CCN1[C@@H](C)C2
InChIInChI=1S/C11H19NO3/c1-8-5-9-3-4-12(8)11(6-13,7-15-2)10(9)14/h8-9,13H,3-7H2,1-2H3/t8-,9-,11-/m0/s1
InChIKeyKGKNXOBCXUCHDN-QXEWZRGKSA-N
XLogP0.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 175887203) is (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one is COC[C@@]1(CO)C(=O)[C@H]2CCN1[C@@H](C)C2.
What is the InChIKey of (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is KGKNXOBCXUCHDN-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-5-9-3-4-12(8)11(6-13,7-15-2)10(9)14/h8-9,13H,3-7H2,1-2H3/t8-,9-,11-/m0/s1.
What are the key properties of (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one?
(2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-(hydroxymethyl)-2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 175887203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).