ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate

C32H35N5O3 — CID 68766284

About ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate

ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate (PubChem CID 68766284) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
• PubChem CID: 68766284
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
• SMILES: CCOC(=O)CCCn1nnc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1
• InChI: InChI=1S/C32H35N5O3/c1-2-40-31(39)19-12-21-37-34-30(33-35-37)23-25-24-36(22-20-29(25)38)32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,23,29,38H,2,12,19-22,24H2,1H3/b25-23-
• InChIKey: MBUDZXRQWNRZAU-BZZOAKBMSA-N
• XLogP: 4.46
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?

The IUPAC name of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate (CID 68766284) is ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate.

What is the SMILES notation for ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?

The canonical SMILES for ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate is CCOC(=O)CCCn1nnc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1.

What is the InChIKey of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?

The InChIKey is MBUDZXRQWNRZAU-BZZOAKBMSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-2-40-31(39)19-12-21-37-34-30(33-35-37)23-25-24-36(22-20-29(25)38)32(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,23,29,38H,2,12,19-22,24H2,1H3/b25-23-.

What are the key properties of ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate?

ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate has a molecular weight of 537.66 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate is sourced from PubChem (CID 68766284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).