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

C26H36N4O6 — CID 157161724

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

tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 157161724) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate
• PubChem CID: 157161724
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C26H36N4O6/c1-26(2,3)36-25(34)28-14-8-7-11-20(28)22(31)15-27-23(32)21-13-12-19-16-29(21)24(33)30(19)35-17-18-9-5-4-6-10-18/h4-6,9-10,19-21H,7-8,11-17H2,1-3H3,(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: ZQIAZVCSTMVHGV-HKBOAZHASA-N
• XLogP: 2.86
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate (CID 157161724) is tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

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

The InChIKey is ZQIAZVCSTMVHGV-HKBOAZHASA-N. The full InChI is InChI=1S/C26H36N4O6/c1-26(2,3)36-25(34)28-14-8-7-11-20(28)22(31)15-27-23(32)21-13-12-19-16-29(21)24(33)30(19)35-17-18-9-5-4-6-10-18/h4-6,9-10,19-21H,7-8,11-17H2,1-3H3,(H,27,32)/t19-,20+,21+/m1/s1.

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

tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 157161724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).