tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C27H30F6N4O9 — CID 131728872

About tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 131728872) has the molecular formula C27H30F6N4O9 and a molecular weight of 668.54 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 131728872
• Molecular Formula: C27H30F6N4O9
• Molecular Weight: 668.54 g/mol
• Exact Mass: 668.19
• IUPAC Name: tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3COc3cccnc3)oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N4O5.2C2HF3O2/c1-23(2,3)32-22(28)26-10-11-27(16(14-26)15-30-18-6-5-9-24-13-18)21-25-19-8-7-17(29-4)12-20(19)31-21;2*3-2(4,5)1(6)7/h5-9,12-13,16H,10-11,14-15H2,1-4H3;2*(H,6,7)
• InChIKey: COQQSTVFYJMESY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 164.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 131728872) is tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3COc3cccnc3)oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is COQQSTVFYJMESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5.2C2HF3O2/c1-23(2,3)32-22(28)26-10-11-27(16(14-26)15-30-18-6-5-9-24-13-18)21-25-19-8-7-17(29-4)12-20(19)31-21;2*3-2(4,5)1(6)7/h5-9,12-13,16H,10-11,14-15H2,1-4H3;2*(H,6,7).

What are the key properties of tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 668.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-methoxy-1,3-benzoxazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 131728872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).