tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

C22H35N5O6 — CID 118073799

About tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 118073799) has the molecular formula C22H35N5O6 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 118073799
• Molecular Formula: C22H35N5O6
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.26
• IUPAC Name: tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC2CC2)C[C@H]1C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
• InChI: InChI=1S/C22H35N5O6/c1-22(2,3)33-21(31)25-9-8-14(10-13-4-5-13)11-17(25)19(29)24-23-18(28)16-7-6-15-12-26(16)20(30)27(15)32/h13-17,32H,4-12H2,1-3H3,(H,23,28)(H,24,29)/t14-,15+,16-,17-/m0/s1
• InChIKey: ZQCIVGWKYHYHOP-YVSFHVDLSA-N
• XLogP: 1.61
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
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,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (CID 118073799) is tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CC2CC2)C[C@H]1C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.

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

The InChIKey is ZQCIVGWKYHYHOP-YVSFHVDLSA-N. The full InChI is InChI=1S/C22H35N5O6/c1-22(2,3)33-21(31)25-9-8-14(10-13-4-5-13)11-17(25)19(29)24-23-18(28)16-7-6-15-12-26(16)20(30)27(15)32/h13-17,32H,4-12H2,1-3H3,(H,23,28)(H,24,29)/t14-,15+,16-,17-/m0/s1.

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

tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-(cyclopropylmethyl)-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118073799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).