1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate

C29H50N2O7 — CID 144808993

About 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate

1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate (PubChem CID 144808993) has the molecular formula C29H50N2O7 and a molecular weight of 538.73 g/mol. Its IUPAC name is 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate
• PubChem CID: 144808993
• Molecular Formula: C29H50N2O7
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.36
• IUPAC Name: 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate
• SMILES: COC(=O)CC(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(CC=O)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
• InChI: InChI=1S/C29H50N2O7/c1-26(2)15-19(16-27(3,4)30(26)9)37-24(34)21(12-13-32)22(14-23(33)36-11)25(35)38-20-17-28(5,6)31(10)29(7,8)18-20/h13,19-22H,12,14-18H2,1-11H3
• InChIKey: GWLDKEDFDFQCGL-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 102.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate?

The IUPAC name of 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate (CID 144808993) is 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate.

What is the SMILES notation for 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate?

The canonical SMILES for 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate is COC(=O)CC(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(CC=O)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1.

What is the InChIKey of 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate?

The InChIKey is GWLDKEDFDFQCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O7/c1-26(2)15-19(16-27(3,4)30(26)9)37-24(34)21(12-13-32)22(14-23(33)36-11)25(35)38-20-17-28(5,6)31(10)29(7,8)18-20/h13,19-22H,12,14-18H2,1-11H3.

What are the key properties of 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate?

1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate has a molecular weight of 538.73 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 2-O,3-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-oxopentane-1,2,3-tricarboxylate is sourced from PubChem (CID 144808993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).