4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol

C25H38F12N4O7 — CID 158926729

About 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 158926729) has the molecular formula C25H38F12N4O7 and a molecular weight of 734.58 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 158926729
• Molecular Formula: C25H38F12N4O7
• Molecular Weight: 734.58 g/mol
• Exact Mass: 734.25
• IUPAC Name: 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H18F6N2O4.C9H18N2O2.C3H2F6O/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2(5,6)1(10)3(7,8)9/h8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1,10H
• InChIKey: JINQMGWZYBFFDU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol (CID 158926729) is 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is JINQMGWZYBFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4.C9H18N2O2.C3H2F6O/c1-11(2,3)25-10(23)21-6-4-20(5-7-21)9(22)24-8(12(14,15)16)13(17,18)19;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2(5,6)1(10)3(7,8)9/h8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1,10H.

What are the key properties of 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 734.58 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 158926729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).