ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

C22H36N4O10S — CID 146508252

About ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 146508252) has the molecular formula C22H36N4O10S and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 146508252
• Molecular Formula: C22H36N4O10S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.22
• IUPAC Name: ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)[C@@H]2CC[C@H]3CN2C(=O)N3OS(=O)(=O)OCC(C)(C)C(=O)OCC)CC1
• InChI: InChI=1S/C22H36N4O10S/c1-5-33-19(28)22(3,4)14-35-37(31,32)36-26-16-7-8-17(25(13-16)20(26)29)18(27)23-15-9-11-24(12-10-15)21(30)34-6-2/h15-17H,5-14H2,1-4H3,(H,23,27)/t16-,17-/m0/s1
• InChIKey: GWCYKMUZMWIHOW-IRXDYDNUSA-N
• XLogP: 0.77
• TPSA: 161.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 146508252) is ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@@H]2CC[C@H]3CN2C(=O)N3OS(=O)(=O)OCC(C)(C)C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is GWCYKMUZMWIHOW-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H36N4O10S/c1-5-33-19(28)22(3,4)14-35-37(31,32)36-26-16-7-8-17(25(13-16)20(26)29)18(27)23-15-9-11-24(12-10-15)21(30)34-6-2/h15-17H,5-14H2,1-4H3,(H,23,27)/t16-,17-/m0/s1.

What are the key properties of ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 0.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146508252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).