tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate

C40H56F2N6O6S2 — CID 158165593

About tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate (PubChem CID 158165593) has the molecular formula C40H56F2N6O6S2 and a molecular weight of 819.05 g/mol. Its IUPAC name is tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
• PubChem CID: 158165593
• Molecular Formula: C40H56F2N6O6S2
• Molecular Weight: 819.05 g/mol
• Exact Mass: 818.37
• IUPAC Name: tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
• SMILES: CCO[C@@H]1C[C@H]2CSC(NC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.CCO[C@H]1C[C@@H]2CSC(NC(=O)OC(C)(C)C)=N[C@]2(c2cc(N)ccc2F)C1
• InChI: InChI=1S/2C20H28FN3O3S/c2*1-5-26-14-8-12-11-28-17(23-18(25)27-19(2,3)4)24-20(12,10-14)15-9-13(22)6-7-16(15)21/h2*6-7,9,12,14H,5,8,10-11,22H2,1-4H3,(H,23,24,25)/t2*12-,14+,20-/m10/s1
• InChIKey: FWUNDFMQPRBRGZ-ZJIHXGJISA-N
• XLogP: 8.09
• TPSA: 171.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.05
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate (CID 158165593) is tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate is CCO[C@@H]1C[C@H]2CSC(NC(=O)OC(C)(C)C)=N[C@@]2(c2cc(N)ccc2F)C1.CCO[C@H]1C[C@@H]2CSC(NC(=O)OC(C)(C)C)=N[C@]2(c2cc(N)ccc2F)C1.

What is the InChIKey of tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?

The InChIKey is FWUNDFMQPRBRGZ-ZJIHXGJISA-N. The full InChI is InChI=1S/2C20H28FN3O3S/c2*1-5-26-14-8-12-11-28-17(23-18(25)27-19(2,3)4)24-20(12,10-14)15-9-13(22)6-7-16(15)21/h2*6-7,9,12,14H,5,8,10-11,22H2,1-4H3,(H,23,24,25)/t2*12-,14+,20-/m10/s1.

What are the key properties of tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate?

tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate has a molecular weight of 819.05 g/mol, XLogP of 8.09, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 158165593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).