tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate

C18H30N4O6 — CID 118086804

About tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate (PubChem CID 118086804) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 118086804
• Molecular Formula: C18H30N4O6
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.22
• IUPAC Name: tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1CONC(=O)[C@@H]1CCC2CN1C(=O)N2O
• InChI: InChI=1S/C18H30N4O6/c1-18(2,3)28-17(25)20-9-5-4-6-13(20)11-27-19-15(23)14-8-7-12-10-21(14)16(24)22(12)26/h12-14,26H,4-11H2,1-3H3,(H,19,23)/t12?,13-,14-/m0/s1
• InChIKey: IZHXYFDLIBEZIK-TTZKSVMKSA-N
• XLogP: 1.48
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate (CID 118086804) is tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CONC(=O)[C@@H]1CCC2CN1C(=O)N2O.

What is the InChIKey of tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate?

The InChIKey is IZHXYFDLIBEZIK-TTZKSVMKSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-18(2,3)28-17(25)20-9-5-4-6-13(20)11-27-19-15(23)14-8-7-12-10-21(14)16(24)22(12)26/h12-14,26H,4-11H2,1-3H3,(H,19,23)/t12?,13-,14-/m0/s1.

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

tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118086804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).