6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

C13H24N2O3 — CID 165145400

IUPAC6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2CCN1C(C(C)(C)N)C2
InChIInChI=1S/C13H24N2O3/c1-12(2,14)10-6-9-4-5-15(10)13(7-16,8-18-3)11(9)17/h9-10,16H,4-8,14H2,1-3H3
InChIKeyWMPRUDGGAMNQGS-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.24
Rot. Bonds4

About 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145400) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145400
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2CCN1C(C(C)(C)N)C2
InChIInChI=1S/C13H24N2O3/c1-12(2,14)10-6-9-4-5-15(10)13(7-16,8-18-3)11(9)17/h9-10,16H,4-8,14H2,1-3H3
InChIKeyWMPRUDGGAMNQGS-UHFFFAOYSA-N
XLogP-0.24
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 165145400) is 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one is COCC1(CO)C(=O)C2CCN1C(C(C)(C)N)C2.
What is the InChIKey of 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is WMPRUDGGAMNQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,14)10-6-9-4-5-15(10)13(7-16,8-18-3)11(9)17/h9-10,16H,4-8,14H2,1-3H3.
What are the key properties of 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 256.35 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropan-2-yl)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).