tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate

C30H45F3N6O6 — CID 171557512

About tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 171557512) has the molecular formula C30H45F3N6O6 and a molecular weight of 642.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 171557512
• Molecular Formula: C30H45F3N6O6
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.34
• IUPAC Name: tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCC(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)CC1
• InChI: InChI=1S/C30H45F3N6O6/c1-28(2,3)45-27(41)39-12-8-19(9-13-39)38-10-6-18(7-11-38)26(40)35-14-21-25-24(43-29(4,5)44-25)20(17-42-21)36-23-16-34-15-22(37-23)30(31,32)33/h15-16,18-21,24-25H,6-14,17H2,1-5H3,(H,35,40)(H,36,37)/t20-,21+,24+,25-/m0/s1
• InChIKey: ASTLWLCJZDBTAX-JMLJLYKJSA-N
• XLogP: 3.42
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate (CID 171557512) is tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate?

The InChIKey is ASTLWLCJZDBTAX-JMLJLYKJSA-N. The full InChI is InChI=1S/C30H45F3N6O6/c1-28(2,3)45-27(41)39-12-8-19(9-13-39)38-10-6-18(7-11-38)26(40)35-14-21-25-24(43-29(4,5)44-25)20(17-42-21)36-23-16-34-15-22(37-23)30(31,32)33/h15-16,18-21,24-25H,6-14,17H2,1-5H3,(H,35,40)(H,36,37)/t20-,21+,24+,25-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 642.72 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[(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]methylcarbamoyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171557512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).