ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate

C20H31N3O9S — CID 166520889

About ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate

ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate (PubChem CID 166520889) has the molecular formula C20H31N3O9S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate
• PubChem CID: 166520889
• Molecular Formula: C20H31N3O9S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.18
• IUPAC Name: ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate
• SMILES: CCOC(=O)C1(CS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)CCCC1
• InChI: InChI=1S/C20H31N3O9S/c1-3-16(24)31-13-21-17(25)15-8-7-14-11-22(15)19(27)23(14)32-33(28,29)12-20(9-5-6-10-20)18(26)30-4-2/h14-15H,3-13H2,1-2H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: HHPVOODVNDZXDN-CABCVRRESA-N
• XLogP: 0.67
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate?

The IUPAC name of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate (CID 166520889) is ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate?

The canonical SMILES for ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate is CCOC(=O)C1(CS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)CCCC1.

What is the InChIKey of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate?

The InChIKey is HHPVOODVNDZXDN-CABCVRRESA-N. The full InChI is InChI=1S/C20H31N3O9S/c1-3-16(24)31-13-21-17(25)15-8-7-14-11-22(15)19(27)23(14)32-33(28,29)12-20(9-5-6-10-20)18(26)30-4-2/h14-15H,3-13H2,1-2H3,(H,21,25)/t14-,15+/m1/s1.

What are the key properties of ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate?

ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 0.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 166520889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).