tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate

C38H46F4N4O8S2 — CID 157171911

About tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate

tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate (PubChem CID 157171911) has the molecular formula C38H46F4N4O8S2 and a molecular weight of 826.93 g/mol. Its IUPAC name is tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
• PubChem CID: 157171911
• Molecular Formula: C38H46F4N4O8S2
• Molecular Weight: 826.93 g/mol
• Exact Mass: 826.27
• IUPAC Name: tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc(N)ccc3F)COC[C@@H](F)[C@H]2CS1.CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC[C@@H](F)[C@H]2CS1
• InChI: InChI=1S/C19H22F2N2O5S.C19H24F2N2O3S/c1-18(2,3)28-17(24)7-16-22-19(10-27-8-15(21)13(19)9-29-16)12-6-11(23(25)26)4-5-14(12)20;1-18(2,3)26-17(24)7-16-23-19(12-6-11(22)4-5-14(12)20)10-25-8-15(21)13(19)9-27-16/h4-6,13,15H,7-10H2,1-3H3;4-6,13,15H,7-10,22H2,1-3H3/t2*13-,15-,19-/m11/s1
• InChIKey: ANOIROIPHARCQE-KAASNPBASA-N
• XLogP: 7.26
• TPSA: 164.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.93
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate (CID 157171911) is tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc(N)ccc3F)COC[C@@H](F)[C@H]2CS1.CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc([N+](=O)[O-])ccc3F)COC[C@@H](F)[C@H]2CS1.

What is the InChIKey of tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate?

The InChIKey is ANOIROIPHARCQE-KAASNPBASA-N. The full InChI is InChI=1S/C19H22F2N2O5S.C19H24F2N2O3S/c1-18(2,3)28-17(24)7-16-22-19(10-27-8-15(21)13(19)9-29-16)12-6-11(23(25)26)4-5-14(12)20;1-18(2,3)26-17(24)7-16-23-19(12-6-11(22)4-5-14(12)20)10-25-8-15(21)13(19)9-27-16/h4-6,13,15H,7-10H2,1-3H3;4-6,13,15H,7-10,22H2,1-3H3/t2*13-,15-,19-/m11/s1.

What are the key properties of tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate?

tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate has a molecular weight of 826.93 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate is sourced from PubChem (CID 157171911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).