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

C26H34N2O7S — CID 90723702

IUPAC4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H34N2O7S/c1-26(2,3)35-25(30)28-16-15-27(24(29)34-19-20-8-6-5-7-9-20)18-21(28)14-17-33-22-10-12-23(13-11-22)36(4,31)32/h5-13,21H,14-19H2,1-4H3/t21-/m1/s1
InChIKeyNDOHHZZAWZJZGE-OAQYLSRUSA-N
MW518.63 g/mol
LogP4.12
Rot. Bonds7

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

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate (PubChem CID 90723702) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate
PubChem CID90723702
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H34N2O7S/c1-26(2,3)35-25(30)28-16-15-27(24(29)34-19-20-8-6-5-7-9-20)18-21(28)14-17-33-22-10-12-23(13-11-22)36(4,31)32/h5-13,21H,14-19H2,1-4H3/t21-/m1/s1
InChIKeyNDOHHZZAWZJZGE-OAQYLSRUSA-N
XLogP4.12
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate (CID 90723702) is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
The InChIKey is NDOHHZZAWZJZGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-26(2,3)35-25(30)28-16-15-27(24(29)34-19-20-8-6-5-7-9-20)18-21(28)14-17-33-22-10-12-23(13-11-22)36(4,31)32/h5-13,21H,14-19H2,1-4H3/t21-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate has a molecular weight of 518.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 90723702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).