4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate

C26H34N2O5 — CID 70281069

IUPAC4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
SMILESCc1ccc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O5/c1-20-10-12-23(13-11-20)31-17-14-22-18-27(15-16-28(22)25(30)33-26(2,3)4)24(29)32-19-21-8-6-5-7-9-21/h5-13,22H,14-19H2,1-4H3/t22-/m1/s1
InChIKeyXOWDLZSHUKWSMZ-JOCHJYFZSA-N
MW454.57 g/mol
LogP5.02
Rot. Bonds6

About 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate (PubChem CID 70281069) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
PubChem CID70281069
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
SMILESCc1ccc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O5/c1-20-10-12-23(13-11-20)31-17-14-22-18-27(15-16-28(22)25(30)33-26(2,3)4)24(29)32-19-21-8-6-5-7-9-21/h5-13,22H,14-19H2,1-4H3/t22-/m1/s1
InChIKeyXOWDLZSHUKWSMZ-JOCHJYFZSA-N
XLogP5.02
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(5-ethoxycarbonyl-2-methyl-1,3-thiazol-4-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 91492108
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
CID 90906425
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 90775875
4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
CID 91075027
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3-ethoxycarbonyl-2-methylpyrrol-1-yl)ethyl]piperazine-1,4-dicarboxylate
CID 68988156
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]piperazine-1,4-dicarboxylate
CID 91129317
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate (CID 70281069) is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate is Cc1ccc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The InChIKey is XOWDLZSHUKWSMZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-20-10-12-23(13-11-20)31-17-14-22-18-27(15-16-28(22)25(30)33-26(2,3)4)24(29)32-19-21-8-6-5-7-9-21/h5-13,22H,14-19H2,1-4H3/t22-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 70281069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).