tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde

C62H75BF7IN6O15S2 — CID 158061689

About tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde (PubChem CID 158061689) has the molecular formula C62H75BF7IN6O15S2 and a molecular weight of 1479.14 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158061689
• Molecular Formula: C62H75BF7IN6O15S2
• Molecular Weight: 1479.14 g/mol
• Exact Mass: 1478.38
• IUPAC Name: tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C1(C)C.CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4c(cn3)OCCO4)ccc2F)CS1(=O)=O.F/C(=C\I)c1cc2c(cn1)OCCO2.O=CC(F)(F)F
• InChI: InChI=1S/C29H44BFN2O8S.C22H23F2N3O4S.C9H7FINO2.C2HF3O/c1-24(2,3)38-22(34)33(23(35)39-25(4,5)6)21-26(7,8)42(36,37)17-29(13,32-21)19-16-18(14-15-20(19)31)30-40-27(9,10)28(11,12)41-30;1-21(2)20(25)27-22(3,12-32(21,28)29)14-8-13(4-5-15(14)23)9-16(24)17-10-18-19(11-26-17)31-7-6-30-18;10-6(4-11)7-3-8-9(5-12-7)14-2-1-13-8;3-2(4,5)1-6/h14-16H,17H2,1-13H3;4-5,8-11H,6-7,12H2,1-3H3,(H2,25,27);3-5H,1-2H2;1H/b;16-9-;6-4-;/t29-;22-;;/m00../s1
• InChIKey: FKSNOHVJLYIGEV-GEPZORHOSA-N
• XLogP: 11.66
• TPSA: 273.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.14
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde (CID 158061689) is tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CS(=O)(=O)C1(C)C.CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4c(cn3)OCCO4)ccc2F)CS1(=O)=O.F/C(=C\I)c1cc2c(cn1)OCCO2.O=CC(F)(F)F.

What is the InChIKey of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde?

The InChIKey is FKSNOHVJLYIGEV-GEPZORHOSA-N. The full InChI is InChI=1S/C29H44BFN2O8S.C22H23F2N3O4S.C9H7FINO2.C2HF3O/c1-24(2,3)38-22(34)33(23(35)39-25(4,5)6)21-26(7,8)42(36,37)17-29(13,32-21)19-16-18(14-15-20(19)31)30-40-27(9,10)28(11,12)41-30;1-21(2)20(25)27-22(3,12-32(21,28)29)14-8-13(4-5-15(14)23)9-16(24)17-10-18-19(11-26-17)31-7-6-30-18;10-6(4-11)7-3-8-9(5-12-7)14-2-1-13-8;3-2(4,5)1-6/h14-16H,17H2,1-13H3;4-5,8-11H,6-7,12H2,1-3H3,(H2,25,27);3-5H,1-2H2;1H/b;16-9-;6-4-;/t29-;22-;;/m00../s1.

What are the key properties of tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1479.14 g/mol, XLogP of 11.66, 6 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158061689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).