bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one

C21H41N3O6 — CID 162168807

IUPACbis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one
SMILESCN1CCC(O)CC1CO.CN1CCC(O)CC1CO.CN1CCC2CC1C(=O)O2
InChIInChI=1S/C7H11NO2.2C7H15NO2/c1-8-3-2-5-4-6(8)7(9)10-5;2*1-8-3-2-7(10)4-6(8)5-9/h5-6H,2-4H2,1H3;2*6-7,9-10H,2-5H2,1H3
InChIKeyZNMVAXUQIDVROB-UHFFFAOYSA-N
MW431.57 g/mol
LogP-1.13
Rot. Bonds2

About bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one

bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one (PubChem CID 162168807) has the molecular formula C21H41N3O6 and a molecular weight of 431.57 g/mol. Its IUPAC name is bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Namebis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one
PubChem CID162168807
Molecular FormulaC21H41N3O6
Molecular Weight431.57 g/mol
Exact Mass431.30
IUPAC Namebis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one
SMILESCN1CCC(O)CC1CO.CN1CCC(O)CC1CO.CN1CCC2CC1C(=O)O2
InChIInChI=1S/C7H11NO2.2C7H15NO2/c1-8-3-2-5-4-6(8)7(9)10-5;2*1-8-3-2-7(10)4-6(8)5-9/h5-6H,2-4H2,1H3;2*6-7,9-10H,2-5H2,1H3
InChIKeyZNMVAXUQIDVROB-UHFFFAOYSA-N
XLogP-1.13
TPSA116.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one (CID 162168807) is bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one is CN1CCC(O)CC1CO.CN1CCC(O)CC1CO.CN1CCC2CC1C(=O)O2.
What is the InChIKey of bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The InChIKey is ZNMVAXUQIDVROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.2C7H15NO2/c1-8-3-2-5-4-6(8)7(9)10-5;2*1-8-3-2-7(10)4-6(8)5-9/h5-6H,2-4H2,1H3;2*6-7,9-10H,2-5H2,1H3.
What are the key properties of bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one has a molecular weight of 431.57 g/mol, XLogP of -1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(hydroxymethyl)-1-methylpiperidin-4-ol);2-methyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162168807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).