[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine

C43H55N7O11 — CID 157156703

About [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine

[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine (PubChem CID 157156703) has the molecular formula C43H55N7O11 and a molecular weight of 845.95 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine.

Molecular Properties

• Compound Name: [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine
• PubChem CID: 157156703
• Molecular Formula: C43H55N7O11
• Molecular Weight: 845.95 g/mol
• Exact Mass: 845.40
• IUPAC Name: [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine
• SMILES: CCCON.CCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C23H23N3O6.C17H23N3O4.C3H9NO/c27-20-18-14-6-7-15(10-14)19(18)21(28)26(20)32-22(29)17-9-8-16-11-24(17)23(30)25(16)31-12-13-4-2-1-3-5-13;1-2-10-23-18-16(21)15-9-8-14-11-19(15)17(22)20(14)24-12-13-6-4-3-5-7-13;1-2-3-5-4/h1-7,14-19H,8-12H2;3-7,14-15H,2,8-12H2,1H3,(H,18,21);2-4H2,1H3/t14-,15+,16-,17+,18-,19+;14-,15+;/m11./s1
• InChIKey: ALWWCJMPZCZIPV-IAEOTQNRSA-N
• XLogP: 3.78
• TPSA: 202.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.95
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine?

The IUPAC name of [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine (CID 157156703) is [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine.

What is the SMILES notation for [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine?

The canonical SMILES for [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine is CCCON.CCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine?

The InChIKey is ALWWCJMPZCZIPV-IAEOTQNRSA-N. The full InChI is InChI=1S/C23H23N3O6.C17H23N3O4.C3H9NO/c27-20-18-14-6-7-15(10-14)19(18)21(28)26(20)32-22(29)17-9-8-16-11-24(17)23(30)25(16)31-12-13-4-2-1-3-5-13;1-2-10-23-18-16(21)15-9-8-14-11-19(15)17(22)20(14)24-12-13-6-4-3-5-7-13;1-2-3-5-4/h1-7,14-19H,8-12H2;3-7,14-15H,2,8-12H2,1H3,(H,18,21);2-4H2,1H3/t14-,15+,16-,17+,18-,19+;14-,15+;/m11./s1.

What are the key properties of [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine?

[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine has a molecular weight of 845.95 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine is sourced from PubChem (CID 157156703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).