2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate

C58H89N9O27S2 — CID 162142413

About 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate

2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate (PubChem CID 162142413) has the molecular formula C58H89N9O27S2 and a molecular weight of 1408.52 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 162142413
• Molecular Formula: C58H89N9O27S2
• Molecular Weight: 1408.52 g/mol
• Exact Mass: 1407.53
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(=O)C(C)(C)C)CC1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1
• InChI: InChI=1S/C26H42N4O12S.C19H32N4O8S.C13H15NO7/c1-7-38-22(33)26(5,6)15-41-43(36,37)42-30-18-8-9-19(29(14-18)23(30)34)20(31)27-17-10-12-28(13-11-17)24(35)40-16-39-21(32)25(2,3)4;1-4-29-17(25)19(2,3)12-30-32(27,28)31-23-14-5-6-15(22(11-14)18(23)26)16(24)21-13-7-9-20-10-8-13;1-13(2,3)11(15)19-8-20-12(16)21-10-6-4-9(5-7-10)14(17)18/h17-19H,7-16H2,1-6H3,(H,27,31);13-15,20H,4-12H2,1-3H3,(H,21,24);4-7H,8H2,1-3H3/t18-,19+;14-,15+;/m11./s1
• InChIKey: ZKCGXHQEXQTMKE-FBRRGXLCSA-N
• XLogP: 3.86
• TPSA: 435.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate (CID 162142413) is 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(=O)C(C)(C)C)CC1.CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCNCC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is ZKCGXHQEXQTMKE-FBRRGXLCSA-N. The full InChI is InChI=1S/C26H42N4O12S.C19H32N4O8S.C13H15NO7/c1-7-38-22(33)26(5,6)15-41-43(36,37)42-30-18-8-9-19(29(14-18)23(30)34)20(31)27-17-10-12-28(13-11-17)24(35)40-16-39-21(32)25(2,3)4;1-4-29-17(25)19(2,3)12-30-32(27,28)31-23-14-5-6-15(22(11-14)18(23)26)16(24)21-13-7-9-20-10-8-13;1-13(2,3)11(15)19-8-20-12(16)21-10-6-4-9(5-7-10)14(17)18/h17-19H,7-16H2,1-6H3,(H,27,31);13-15,20H,4-12H2,1-3H3,(H,21,24);4-7H,8H2,1-3H3/t18-,19+;14-,15+;/m11./s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate?

2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 1408.52 g/mol, XLogP of 3.86, 24 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 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;ethyl 2,2-dimethyl-3-[[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate;(4-nitrophenoxy)carbonyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162142413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).