1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)

C40H65N3O18 — CID 158244773

About 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) (PubChem CID 158244773) has the molecular formula C40H65N3O18 and a molecular weight of 875.96 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid).

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
• PubChem CID: 158244773
• Molecular Formula: C40H65N3O18
• Molecular Weight: 875.96 g/mol
• Exact Mass: 875.43
• IUPAC Name: 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
• SMILES: COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C14H23NO6.2C13H21NO6/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;2*1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4/h9-10H,6-8H2,1-5H3;2*8-9H,5-7H2,1-4H3,(H,15,16)
• InChIKey: GFZGUTIAAHEUEZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 268.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.96
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?

The IUPAC name of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) (CID 158244773) is 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid).

What is the SMILES notation for 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?

The canonical SMILES for 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) is COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?

The InChIKey is GFZGUTIAAHEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6.2C13H21NO6/c1-14(2,3)21-13(18)15-7-9(11(16)19-4)6-10(8-15)12(17)20-5;2*1-13(2,3)20-12(18)14-6-8(10(15)16)5-9(7-14)11(17)19-4/h9-10H,6-8H2,1-5H3;2*8-9H,5-7H2,1-4H3,(H,15,16).

What are the key properties of 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) has a molecular weight of 875.96 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;bis(5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) is sourced from PubChem (CID 158244773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).