2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate

C22H32N2O6 — CID 118427975

IUPAC2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-19(26)23-12-13-24(20(27)30-22(4,5)6)17(14-23)18(25)28-15-16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3
InChIKeyABCGSCLPHYOHHA-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.59
Rot. Bonds3

About 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate

2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate (PubChem CID 118427975) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
PubChem CID118427975
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-19(26)23-12-13-24(20(27)30-22(4,5)6)17(14-23)18(25)28-15-16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3
InChIKeyABCGSCLPHYOHHA-UHFFFAOYSA-N
XLogP3.59
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate?
The IUPAC name of 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate (CID 118427975) is 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate?
The InChIKey is ABCGSCLPHYOHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-21(2,3)29-19(26)23-12-13-24(20(27)30-22(4,5)6)17(14-23)18(25)28-15-16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3.
What are the key properties of 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate?
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 118427975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).