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

C26H35N3O7S — CID 91492108

About 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

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 (PubChem CID 91492108) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91492108
• Molecular Formula: C26H35N3O7S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.22
• IUPAC Name: 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
• SMILES: CCOC(=O)c1sc(C)nc1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N3O7S/c1-6-33-23(30)21-22(27-18(2)37-21)34-15-12-20-16-28(13-14-29(20)25(32)36-26(3,4)5)24(31)35-17-19-10-8-7-9-11-19/h7-11,20H,6,12-17H2,1-5H3/t20-/m1/s1
• InChIKey: FSGVDMHYTWFNIY-HXUWFJFHSA-N
• XLogP: 4.66
• TPSA: 107.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1sc(C)nc1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is FSGVDMHYTWFNIY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-6-33-23(30)21-22(27-18(2)37-21)34-15-12-20-16-28(13-14-29(20)25(32)36-26(3,4)5)24(31)35-17-19-10-8-7-9-11-19/h7-11,20H,6,12-17H2,1-5H3/t20-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 533.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91492108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).