[3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate

C21H28ClN3O10S — CID 154606544

About [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate

[3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate (PubChem CID 154606544) has the molecular formula C21H28ClN3O10S and a molecular weight of 549.99 g/mol. Its IUPAC name is [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
• PubChem CID: 154606544
• Molecular Formula: C21H28ClN3O10S
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.12
• IUPAC Name: [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-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)N2CC1CCC2C(N)=O
• InChI: InChI=1S/C21H28ClN3O10S/c1-21(2,10-33-19(27)16-15(31-3)8-6-13(22)17(16)32-4)11-34-36(29,30)35-25-12-5-7-14(18(23)26)24(9-12)20(25)28/h6,8,12,14H,5,7,9-11H2,1-4H3,(H2,23,26)
• InChIKey: XYHNFDNKSYYAEW-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 164.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

The IUPAC name of [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate (CID 154606544) is [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate.

What is the SMILES notation for [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

The canonical SMILES for [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-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)N2CC1CCC2C(N)=O.

What is the InChIKey of [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

The InChIKey is XYHNFDNKSYYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O10S/c1-21(2,10-33-19(27)16-15(31-3)8-6-13(22)17(16)32-4)11-34-36(29,30)35-25-12-5-7-14(18(23)26)24(9-12)20(25)28/h6,8,12,14H,5,7,9-11H2,1-4H3,(H2,23,26).

What are the key properties of [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate?

[3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate has a molecular weight of 549.99 g/mol, XLogP of 1.49, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate is sourced from PubChem (CID 154606544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).