[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate

C23H33N3O8S — CID 135339132

About [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate

[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 135339132) has the molecular formula C23H33N3O8S and a molecular weight of 511.60 g/mol. Its IUPAC name is [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 135339132
• Molecular Formula: C23H33N3O8S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.20
• IUPAC Name: [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)Cc1ccccc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C23H33N3O8S/c1-22(2,3)20(28)33-18-9-7-6-8-15(18)12-23(4,5)14-32-35(30,31)34-26-16-10-11-17(19(24)27)25(13-16)21(26)29/h6-9,16-17H,10-14H2,1-5H3,(H2,24,27)/t16-,17+/m1/s1
• InChIKey: DZBPKLAHGZTOKI-SJORKVTESA-N
• XLogP: 2.15
• TPSA: 145.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate (CID 135339132) is [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate is CC(C)(COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O)Cc1ccccc1OC(=O)C(C)(C)C.

What is the InChIKey of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is DZBPKLAHGZTOKI-SJORKVTESA-N. The full InChI is InChI=1S/C23H33N3O8S/c1-22(2,3)20(28)33-18-9-7-6-8-15(18)12-23(4,5)14-32-35(30,31)34-26-16-10-11-17(19(24)27)25(13-16)21(26)29/h6-9,16-17H,10-14H2,1-5H3,(H2,24,27)/t16-,17+/m1/s1.

What are the key properties of [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate?

[2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 511.60 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135339132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).