tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C22H27F3N4O4S — CID 20771030

About tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 20771030) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• PubChem CID: 20771030
• Molecular Formula: C22H27F3N4O4S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.17
• IUPAC Name: tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1C2CN(c3ccc(N4CC(CNC(=S)C(F)F)OC4=O)cc3F)CC21
• InChI: InChI=1S/C22H27F3N4O4S/c1-22(2,3)33-20(30)27-17-13-9-28(10-14(13)17)16-5-4-11(6-15(16)23)29-8-12(32-21(29)31)7-26-19(34)18(24)25/h4-6,12-14,17-18H,7-10H2,1-3H3,(H,26,34)(H,27,30)
• InChIKey: GREDKFPCQTVVHU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 20771030) is tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)NC1C2CN(c3ccc(N4CC(CNC(=S)C(F)F)OC4=O)cc3F)CC21.

What is the InChIKey of tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The InChIKey is GREDKFPCQTVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-22(2,3)33-20(30)27-17-13-9-28(10-14(13)17)16-5-4-11(6-15(16)23)29-8-12(32-21(29)31)7-26-19(34)18(24)25/h4-6,12-14,17-18H,7-10H2,1-3H3,(H,26,34)(H,27,30).

What are the key properties of tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 500.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 20771030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).