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

C23H36N4O12S — CID 146454744

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

acetyloxymethyl 4-[[(2S,5R)-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 146454744) has the molecular formula C23H36N4O12S and a molecular weight of 592.62 g/mol. Its IUPAC name is acetyloxymethyl 4-[[(2S,5R)-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: acetyloxymethyl 4-[[(2S,5R)-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: 146454744
• Molecular Formula: C23H36N4O12S
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.21
• IUPAC Name: acetyloxymethyl 4-[[(2S,5R)-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)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(C)=O)CC1
• InChI: InChI=1S/C23H36N4O12S/c1-5-35-20(30)23(3,4)13-38-40(33,34)39-27-17-6-7-18(26(12-17)21(27)31)19(29)24-16-8-10-25(11-9-16)22(32)37-14-36-15(2)28/h16-18H,5-14H2,1-4H3,(H,24,29)/t17-,18+/m1/s1
• InChIKey: BNRFGQYAOBQZPK-MSOLQXFVSA-N
• XLogP: 0.28
• TPSA: 187.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 acetyloxymethyl 4-[[(2S,5R)-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 acetyloxymethyl 4-[[(2S,5R)-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 146454744) is acetyloxymethyl 4-[[(2S,5R)-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 acetyloxymethyl 4-[[(2S,5R)-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 acetyloxymethyl 4-[[(2S,5R)-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)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(C)=O)CC1.

What is the InChIKey of acetyloxymethyl 4-[[(2S,5R)-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 BNRFGQYAOBQZPK-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H36N4O12S/c1-5-35-20(30)23(3,4)13-38-40(33,34)39-27-17-6-7-18(26(12-17)21(27)31)19(29)24-16-8-10-25(11-9-16)22(32)37-14-36-15(2)28/h16-18H,5-14H2,1-4H3,(H,24,29)/t17-,18+/m1/s1.

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

acetyloxymethyl 4-[[(2S,5R)-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 592.62 g/mol, XLogP of 0.28, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 4-[[(2S,5R)-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 146454744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).