4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate

C27H36N2O5 — CID 70972533

IUPAC4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
SMILESCc1ccc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C27H36N2O5/c1-20-11-12-24(17-21(20)2)32-16-13-23-18-28(14-15-29(23)26(31)34-27(3,4)5)25(30)33-19-22-9-7-6-8-10-22/h6-12,17,23H,13-16,18-19H2,1-5H3/t23-/m1/s1
InChIKeyIAIOJPOLXRPUJG-HSZRJFAPSA-N
MW468.59 g/mol
LogP5.33
Rot. Bonds6

About 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate (PubChem CID 70972533) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
PubChem CID70972533
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
SMILESCc1ccc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C27H36N2O5/c1-20-11-12-24(17-21(20)2)32-16-13-23-18-28(14-15-29(23)26(31)34-27(3,4)5)25(30)33-19-22-9-7-6-8-10-22/h6-12,17,23H,13-16,18-19H2,1-5H3/t23-/m1/s1
InChIKeyIAIOJPOLXRPUJG-HSZRJFAPSA-N
XLogP5.33
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
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-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
CID 91075027
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-[(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-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 90775875
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
benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568813
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

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate (CID 70972533) is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate is Cc1ccc(OCC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The InChIKey is IAIOJPOLXRPUJG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-20-11-12-24(17-21(20)2)32-16-13-23-18-28(14-15-29(23)26(31)34-27(3,4)5)25(30)33-19-22-9-7-6-8-10-22/h6-12,17,23H,13-16,18-19H2,1-5H3/t23-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 5.33, 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-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 70972533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).