1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate

C55H86ClN9O16 — CID 160795312

About 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate

1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 160795312) has the molecular formula C55H86ClN9O16 and a molecular weight of 1164.79 g/mol. Its IUPAC name is 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate
• PubChem CID: 160795312
• Molecular Formula: C55H86ClN9O16
• Molecular Weight: 1164.79 g/mol
• Exact Mass: 1163.59
• IUPAC Name: 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)Cl)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1
• InChI: InChI=1S/C25H35N5O5.C15H25ClN2O5.C15H26N2O6/c1-24(2,3)34-22(32)29-12-13-30(23(33)35-25(4,5)6)20(16-29)21(31)27-19-9-7-8-18(14-19)15-28-11-10-26-17-28;1-14(2,3)22-12(20)17-7-8-18(10(9-17)11(16)19)13(21)23-15(4,5)6;1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6/h7-11,14,17,20H,12-13,15-16H2,1-6H3,(H,27,31);10H,7-9H2,1-6H3;10H,7-9H2,1-6H3,(H,18,19)
• InChIKey: SCJBUMLLZSXIQM-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 278.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.79
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate (CID 160795312) is 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)Cl)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.

What is the InChIKey of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate?

The InChIKey is SCJBUMLLZSXIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5.C15H25ClN2O5.C15H26N2O6/c1-24(2,3)34-22(32)29-12-13-30(23(33)35-25(4,5)6)20(16-29)21(31)27-19-9-7-8-18(14-19)15-28-11-10-26-17-28;1-14(2,3)22-12(20)17-7-8-18(10(9-17)11(16)19)13(21)23-15(4,5)6;1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6/h7-11,14,17,20H,12-13,15-16H2,1-6H3,(H,27,31);10H,7-9H2,1-6H3;10H,7-9H2,1-6H3,(H,18,19).

What are the key properties of 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate?

1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 1164.79 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 160795312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).