tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H28F3N3O4S — CID 59250441

About tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59250441) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 59250441
• Molecular Formula: C21H28F3N3O4S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.18
• IUPAC Name: tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)C(F)(F)CS1
• InChI: InChI=1S/C21H28F3N3O4S/c1-18(2,3)30-16(28)27(17(29)31-19(4,5)6)15-26-20(7,21(23,24)11-32-15)13-10-12(25)8-9-14(13)22/h8-10H,11,25H2,1-7H3/t20-/m1/s1
• InChIKey: WDIYALMRSUZVLC-HXUWFJFHSA-N
• XLogP: 5.53
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59250441) is tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(N)ccc2F)C(F)(F)CS1.

What is the InChIKey of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is WDIYALMRSUZVLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28F3N3O4S/c1-18(2,3)30-16(28)27(17(29)31-19(4,5)6)15-26-20(7,21(23,24)11-32-15)13-10-12(25)8-9-14(13)22/h8-10H,11,25H2,1-7H3/t20-/m1/s1.

What are the key properties of tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 475.53 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59250441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).