ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate

C27H36N2O5 — CID 143724588

About ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate

ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate (PubChem CID 143724588) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate
• PubChem CID: 143724588
• Molecular Formula: C27H36N2O5
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.26
• IUPAC Name: ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate
• SMILES: CCOC(=O)CC1CN(Cc2ccccc2)C[C@@H](CC(=O)OCC)N1[C@H](CO)c1ccccc1
• InChI: InChI=1S/C27H36N2O5/c1-3-33-26(31)15-23-18-28(17-21-11-7-5-8-12-21)19-24(16-27(32)34-4-2)29(23)25(20-30)22-13-9-6-10-14-22/h5-14,23-25,30H,3-4,15-20H2,1-2H3/t23-,24?,25-/m1/s1
• InChIKey: FLUFFPKSHFPOPV-VSPQQOHGSA-N
• XLogP: 3.18
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate?

The IUPAC name of ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate (CID 143724588) is ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate?

The canonical SMILES for ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate is CCOC(=O)CC1CN(Cc2ccccc2)C[C@@H](CC(=O)OCC)N1[C@H](CO)c1ccccc1.

What is the InChIKey of ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate?

The InChIKey is FLUFFPKSHFPOPV-VSPQQOHGSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-3-33-26(31)15-23-18-28(17-21-11-7-5-8-12-21)19-24(16-27(32)34-4-2)29(23)25(20-30)22-13-9-6-10-14-22/h5-14,23-25,30H,3-4,15-20H2,1-2H3/t23-,24?,25-/m1/s1.

What are the key properties of ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate?

ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate has a molecular weight of 468.59 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 143724588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).