bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine

C54H109N7O6 — CID 158040858

About bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine

bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine (PubChem CID 158040858) has the molecular formula C54H109N7O6 and a molecular weight of 952.51 g/mol. Its IUPAC name is bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
• PubChem CID: 158040858
• Molecular Formula: C54H109N7O6
• Molecular Weight: 952.51 g/mol
• Exact Mass: 951.84
• IUPAC Name: bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
• SMILES: CC(C)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CNC[C@H](C)C1.C[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C14H28N2O2.2C12H23NO2.C9H20N2.C7H15N/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7;2*1-9-6-10(2)8-13(7-9)11(14)15-12(3,4)5;1-7(2)11-8(3)5-10-6-9(11)4;1-6-3-7(2)5-8-4-6/h10-12H,8-9H2,1-7H3;2*9-10H,6-8H2,1-5H3;7-10H,5-6H2,1-4H3;6-8H,3-5H2,1-2H3/t11-,12+;2*9-,10+;8-,9+;6-,7+
• InChIKey: FIIJDVGBXPRKMT-QDWFWJJESA-N
• XLogP: 10.85
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.51
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine?

The IUPAC name of bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine (CID 158040858) is bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine.

What is the SMILES notation for bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine?

The canonical SMILES for bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine is CC(C)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CNC[C@H](C)C1.C[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine?

The InChIKey is FIIJDVGBXPRKMT-QDWFWJJESA-N. The full InChI is InChI=1S/C14H28N2O2.2C12H23NO2.C9H20N2.C7H15N/c1-10(2)16-11(3)8-15(9-12(16)4)13(17)18-14(5,6)7;2*1-9-6-10(2)8-13(7-9)11(14)15-12(3,4)5;1-7(2)11-8(3)5-10-6-9(11)4;1-6-3-7(2)5-8-4-6/h10-12H,8-9H2,1-7H3;2*9-10H,6-8H2,1-5H3;7-10H,5-6H2,1-4H3;6-8H,3-5H2,1-2H3/t11-,12+;2*9-,10+;8-,9+;6-,7+.

What are the key properties of bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine?

bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine has a molecular weight of 952.51 g/mol, XLogP of 10.85, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 158040858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).