tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate

C25H36N4O7 — CID 86693996

About tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate

tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate (PubChem CID 86693996) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 86693996
• Molecular Formula: C25H36N4O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.26
• IUPAC Name: tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCOC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C1
• InChI: InChI=1S/C25H36N4O7/c1-25(2,3)36-24(32)27-12-7-13-33-20(15-27)17-34-26-22(30)21-11-10-19-14-28(21)23(31)29(19)35-16-18-8-5-4-6-9-18/h4-6,8-9,19-21H,7,10-17H2,1-3H3,(H,26,30)/t19-,20?,21+/m1/s1
• InChIKey: NOPVZQIHRKCDDI-TYVLQRECSA-N
• XLogP: 2.46
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate (CID 86693996) is tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCOC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C1.

What is the InChIKey of tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is NOPVZQIHRKCDDI-TYVLQRECSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-25(2,3)36-24(32)27-12-7-13-33-20(15-27)17-34-26-22(30)21-11-10-19-14-28(21)23(31)29(19)35-16-18-8-5-4-6-9-18/h4-6,8-9,19-21H,7,10-17H2,1-3H3,(H,26,30)/t19-,20?,21+/m1/s1.

What are the key properties of tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate?

tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 86693996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).