tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate

C26H40F3N5O5 — CID 171557446

About tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 171557446) has the molecular formula C26H40F3N5O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate
• PubChem CID: 171557446
• Molecular Formula: C26H40F3N5O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.30
• IUPAC Name: tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCNC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1
• InChI: InChI=1S/C26H40F3N5O5/c1-24(2,3)39-23(35)34-10-7-16(8-11-34)6-9-30-12-18-22-21(37-25(4,5)38-22)17(15-36-18)32-20-14-31-13-19(33-20)26(27,28)29/h13-14,16-18,21-22,30H,6-12,15H2,1-5H3,(H,32,33)/t17-,18+,21+,22-/m0/s1
• InChIKey: ABZRJVHRRRGCSJ-KKXYHZGYSA-N
• XLogP: 3.82
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate (CID 171557446) is tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1.

What is the InChIKey of tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate?

The InChIKey is ABZRJVHRRRGCSJ-KKXYHZGYSA-N. The full InChI is InChI=1S/C26H40F3N5O5/c1-24(2,3)39-23(35)34-10-7-16(8-11-34)6-9-30-12-18-22-21(37-25(4,5)38-22)17(15-36-18)32-20-14-31-13-19(33-20)26(27,28)29/h13-14,16-18,21-22,30H,6-12,15H2,1-5H3,(H,32,33)/t17-,18+,21+,22-/m0/s1.

What are the key properties of tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171557446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).