benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C54H66F6N4O6S2 — CID 159581380

About benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159581380) has the molecular formula C54H66F6N4O6S2 and a molecular weight of 1045.27 g/mol. Its IUPAC name is benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 159581380
• Molecular Formula: C54H66F6N4O6S2
• Molecular Weight: 1045.27 g/mol
• Exact Mass: 1044.43
• IUPAC Name: benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)[S@](=O)N[C@@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1
• InChI: InChI=1S/2C27H33F3N2O3S/c2*1-27(2,3)36(34)31-25(14-18-13-23(29)24(30)15-22(18)28)19-11-20-9-10-21(12-19)32(20)26(33)35-16-17-7-5-4-6-8-17/h2*4-8,13,15,19-21,25,31H,9-12,14,16H2,1-3H3/t19?,20-,21+,25-,36+;19?,20-,21+,25-,36-/m10/s1
• InChIKey: MJBGVKPRRSLFPO-HACLQOGWSA-N
• XLogP: 11.29
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.27
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159581380) is benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)[S@](=O)N[C@@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MJBGVKPRRSLFPO-HACLQOGWSA-N. The full InChI is InChI=1S/2C27H33F3N2O3S/c2*1-27(2,3)36(34)31-25(14-18-13-23(29)24(30)15-22(18)28)19-11-20-9-10-21(12-19)32(20)26(33)35-16-17-7-5-4-6-8-17/h2*4-8,13,15,19-21,25,31H,9-12,14,16H2,1-3H3/t19?,20-,21+,25-,36+;19?,20-,21+,25-,36-/m10/s1.

What are the key properties of benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1045.27 g/mol, XLogP of 11.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159581380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).