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

C21H36N4O6 — CID 118086747

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

tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 118086747) has the molecular formula C21H36N4O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 118086747
• Molecular Formula: C21H36N4O6
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.26
• IUPAC Name: tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CCCCON1C(=O)N2CC1CC[C@H]2C(=O)NOC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H36N4O6/c1-5-6-12-30-25-15-9-10-17(24(13-15)19(25)27)18(26)22-29-14-16-8-7-11-23(16)20(28)31-21(2,3)4/h15-17H,5-14H2,1-4H3,(H,22,26)/t15?,16-,17+/m1/s1
• InChIKey: WPOPMEKNRHNSQR-FGJGXXMFSA-N
• XLogP: 2.43
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (CID 118086747) is tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is CCCCON1C(=O)N2CC1CC[C@H]2C(=O)NOC[C@H]1CCCN1C(=O)OC(C)(C)C.

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

The InChIKey is WPOPMEKNRHNSQR-FGJGXXMFSA-N. The full InChI is InChI=1S/C21H36N4O6/c1-5-6-12-30-25-15-9-10-17(24(13-15)19(25)27)18(26)22-29-14-16-8-7-11-23(16)20(28)31-21(2,3)4/h15-17H,5-14H2,1-4H3,(H,22,26)/t15?,16-,17+/m1/s1.

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

tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118086747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).