(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate

C35H43N3O5 — CID 163323451

About (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate

(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate (PubChem CID 163323451) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate
• PubChem CID: 163323451
• Molecular Formula: C35H43N3O5
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.32
• IUPAC Name: (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate
• SMILES: CC(C)C(CC(=O)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1
• InChI: InChI=1S/C35H43N3O5/c1-20(2)35(31-36-29-24-13-9-7-11-21(24)15-26(29)42-31,32-37-30-25-14-10-8-12-22(25)16-27(30)43-32)19-28(39)41-23-17-33(3,4)38(40)34(5,6)18-23/h7-14,20,23,26-27,29-30,38H,15-19H2,1-6H3/t26-,27-,29+,30+/m1/s1
• InChIKey: KDKUTAFKGTYKCL-BETQZWDCSA-N
• XLogP: 4.85
• TPSA: 96.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate?

The IUPAC name of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate (CID 163323451) is (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate.

What is the SMILES notation for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate?

The canonical SMILES for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate is CC(C)C(CC(=O)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1.

What is the InChIKey of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate?

The InChIKey is KDKUTAFKGTYKCL-BETQZWDCSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-20(2)35(31-36-29-24-13-9-7-11-21(24)15-26(29)42-31,32-37-30-25-14-10-8-12-22(25)16-27(30)43-32)19-28(39)41-23-17-33(3,4)38(40)34(5,6)18-23/h7-14,20,23,26-27,29-30,38H,15-19H2,1-6H3/t26-,27-,29+,30+/m1/s1.

What are the key properties of (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate?

(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate has a molecular weight of 585.75 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) 3,3-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 163323451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).