ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C22H36N2O10 — CID 164951396

IUPACditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCC(=O)O.CC(C)(C)OC(=O)N1CC(=O)N(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H22N2O6.C8H14O4/c1-13(2,3)21-11(19)15-7-10(18)16(8-9(15)17)12(20)22-14(4,5)6;1-8(2,3)12-7(11)5-4-6(9)10/h7-8H2,1-6H3;4-5H2,1-3H3,(H,9,10)
InChIKeyAOTWQEIAWJQFCL-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.72
Rot. Bonds3

About ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 164951396) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Nameditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID164951396
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Nameditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCC(=O)O.CC(C)(C)OC(=O)N1CC(=O)N(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H22N2O6.C8H14O4/c1-13(2,3)21-11(19)15-7-10(18)16(8-9(15)17)12(20)22-14(4,5)6;1-8(2,3)12-7(11)5-4-6(9)10/h7-8H2,1-6H3;4-5H2,1-3H3,(H,9,10)
InChIKeyAOTWQEIAWJQFCL-UHFFFAOYSA-N
XLogP2.72
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 164951396) is ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCC(=O)O.CC(C)(C)OC(=O)N1CC(=O)N(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is AOTWQEIAWJQFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6.C8H14O4/c1-13(2,3)21-11(19)15-7-10(18)16(8-9(15)17)12(20)22-14(4,5)6;1-8(2,3)12-7(11)5-4-6(9)10/h7-8H2,1-6H3;4-5H2,1-3H3,(H,9,10).
What are the key properties of ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 488.53 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,5-dioxopiperazine-1,4-dicarboxylate;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 164951396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).