benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

C26H37N3O6 — CID 68536652

About benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 68536652) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
• PubChem CID: 68536652
• Molecular Formula: C26H37N3O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.27
• IUPAC Name: benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
• SMILES: CC(=O)OC[C@H](CCN1CCC2(CC2)C(O)C1)N1CCN(C(=O)OCc2ccccc2)C(C)C1=O
• InChI: InChI=1S/C26H37N3O6/c1-19-24(32)29(15-14-28(19)25(33)35-17-21-6-4-3-5-7-21)22(18-34-20(2)30)8-12-27-13-11-26(9-10-26)23(31)16-27/h3-7,19,22-23,31H,8-18H2,1-2H3/t19?,22-,23?/m0/s1
• InChIKey: QYIGSJWASLREPB-UTCTYZAISA-N
• XLogP: 2.02
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (CID 68536652) is benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is CC(=O)OC[C@H](CCN1CCC2(CC2)C(O)C1)N1CCN(C(=O)OCc2ccccc2)C(C)C1=O.

What is the InChIKey of benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?

The InChIKey is QYIGSJWASLREPB-UTCTYZAISA-N. The full InChI is InChI=1S/C26H37N3O6/c1-19-24(32)29(15-14-28(19)25(33)35-17-21-6-4-3-5-7-21)22(18-34-20(2)30)8-12-27-13-11-26(9-10-26)23(31)16-27/h3-7,19,22-23,31H,8-18H2,1-2H3/t19?,22-,23?/m0/s1.

What are the key properties of benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?

benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 68536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).