bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate

C31H54N6O8 — CID 67597388

IUPACbis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(OC(=O)CC(=O)ON3CCN(N4CCC(C(=O)OC(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H54N6O8/c1-30(2,3)42-28(40)24-7-11-32(12-8-24)34-15-19-36(20-16-34)44-26(38)23-27(39)45-37-21-17-35(18-22-37)33-13-9-25(10-14-33)29(41)43-31(4,5)6/h24-25H,7-23H2,1-6H3
InChIKeyVPEKQOPVHFMKAH-UHFFFAOYSA-N
MW638.81 g/mol
LogP1.47
Rot. Bonds8

About bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate

bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate (PubChem CID 67597388) has the molecular formula C31H54N6O8 and a molecular weight of 638.81 g/mol. Its IUPAC name is bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate.

Molecular Properties

Compound Namebis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate
PubChem CID67597388
Molecular FormulaC31H54N6O8
Molecular Weight638.81 g/mol
Exact Mass638.40
IUPAC Namebis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(OC(=O)CC(=O)ON3CCN(N4CCC(C(=O)OC(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H54N6O8/c1-30(2,3)42-28(40)24-7-11-32(12-8-24)34-15-19-36(20-16-34)44-26(38)23-27(39)45-37-21-17-35(18-22-37)33-13-9-25(10-14-33)29(41)43-31(4,5)6/h24-25H,7-23H2,1-6H3
InChIKeyVPEKQOPVHFMKAH-UHFFFAOYSA-N
XLogP1.47
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate?
The IUPAC name of bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate (CID 67597388) is bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate.
What is the SMILES notation for bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate?
The canonical SMILES for bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate is CC(C)(C)OC(=O)C1CCN(N2CCN(OC(=O)CC(=O)ON3CCN(N4CCC(C(=O)OC(C)(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate?
The InChIKey is VPEKQOPVHFMKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N6O8/c1-30(2,3)42-28(40)24-7-11-32(12-8-24)34-15-19-36(20-16-34)44-26(38)23-27(39)45-37-21-17-35(18-22-37)33-13-9-25(10-14-33)29(41)43-31(4,5)6/h24-25H,7-23H2,1-6H3.
What are the key properties of bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate?
bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate has a molecular weight of 638.81 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate is sourced from PubChem (CID 67597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).