[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate

C22H30ClN3O10S — CID 142470091

About [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate

[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate (PubChem CID 142470091) has the molecular formula C22H30ClN3O10S and a molecular weight of 564.01 g/mol. Its IUPAC name is [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
• PubChem CID: 142470091
• Molecular Formula: C22H30ClN3O10S
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.13
• IUPAC Name: [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
• SMILES: COc1ccc(Cl)c(OC)c1C(=O)OCC(C)(C)COS(=O)(=O)ON1C(=O)N2CC[C@H]1CC[C@H]2C(N)=O
• InChI: InChI=1S/C22H30ClN3O10S/c1-22(2,11-34-20(28)17-16(32-3)8-6-14(23)18(17)33-4)12-35-37(30,31)36-26-13-5-7-15(19(24)27)25(10-9-13)21(26)29/h6,8,13,15H,5,7,9-12H2,1-4H3,(H2,24,27)/t13-,15+/m1/s1
• InChIKey: CLOUQMCJEYPYLZ-HIFRSBDPSA-N
• XLogP: 1.88
• TPSA: 164.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

The IUPAC name of [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate (CID 142470091) is [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate.

What is the SMILES notation for [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

The canonical SMILES for [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate is COc1ccc(Cl)c(OC)c1C(=O)OCC(C)(C)COS(=O)(=O)ON1C(=O)N2CC[C@H]1CC[C@H]2C(N)=O.

What is the InChIKey of [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

The InChIKey is CLOUQMCJEYPYLZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H30ClN3O10S/c1-22(2,11-34-20(28)17-16(32-3)8-6-14(23)18(17)33-4)12-35-37(30,31)36-26-13-5-7-15(19(24)27)25(10-9-13)21(26)29/h6,8,13,15H,5,7,9-12H2,1-4H3,(H2,24,27)/t13-,15+/m1/s1.

What are the key properties of [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate has a molecular weight of 564.01 g/mol, XLogP of 1.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.2]nonan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate is sourced from PubChem (CID 142470091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).