2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate

C24H40N4O8 — CID 162260848

About 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate

2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 162260848) has the molecular formula C24H40N4O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 162260848
• Molecular Formula: C24H40N4O8
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2.O=C1C2CCN(CC2)C1(CO)CO
• InChI: InChI=1S/C15H25N3O5.C9H15NO3/c1-16(2)13(20)22-9-15(10-23-14(21)17(3)4)12(19)11-5-7-18(15)8-6-11;11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h11H,5-10H2,1-4H3;7,11-12H,1-6H2
• InChIKey: ZZFQGRNCAIUBQA-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate (CID 162260848) is 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate is CN(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2.O=C1C2CCN(CC2)C1(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?

The InChIKey is ZZFQGRNCAIUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5.C9H15NO3/c1-16(2)13(20)22-9-15(10-23-14(21)17(3)4)12(19)11-5-7-18(15)8-6-11;11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h11H,5-10H2,1-4H3;7,11-12H,1-6H2.

What are the key properties of 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?

2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 512.60 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one;[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 162260848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).