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

C24H32N4O6S — CID 86659594

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

tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86659594) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 86659594
• Molecular Formula: C24H32N4O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.20
• IUPAC Name: tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OC(=S)Oc2ccccc2)CC1
• InChI: InChI=1S/C24H32N4O6S/c1-24(2,3)33-22(31)26-13-11-16(12-14-26)25-20(29)19-10-9-17-15-27(19)21(30)28(17)34-23(35)32-18-7-5-4-6-8-18/h4-8,16-17,19H,9-15H2,1-3H3,(H,25,29)/t17-,19+/m1/s1
• InChIKey: INTCKNAUOYXBOD-MJGOQNOKSA-N
• XLogP: 3.07
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 86659594) is tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OC(=S)Oc2ccccc2)CC1.

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

The InChIKey is INTCKNAUOYXBOD-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-24(2,3)33-22(31)26-13-11-16(12-14-26)25-20(29)19-10-9-17-15-27(19)21(30)28(17)34-23(35)32-18-7-5-4-6-8-18/h4-8,16-17,19H,9-15H2,1-3H3,(H,25,29)/t17-,19+/m1/s1.

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

tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86659594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).