tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate

C28H35NO5 — CID 68596887

About tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate (PubChem CID 68596887) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 68596887
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(/C=C/C(=O)c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2C)ccc1O
• InChI: InChI=1S/C28H35NO5/c1-19-17-23(33-18-22-12-14-29(15-13-22)27(32)34-28(3,4)5)8-9-24(19)26(31)11-7-21-6-10-25(30)20(2)16-21/h6-11,16-17,22,30H,12-15,18H2,1-5H3/b11-7+
• InChIKey: XMCOISXKVHPUOM-YRNVUSSQSA-N
• XLogP: 5.93
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate (CID 68596887) is tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate is Cc1cc(/C=C/C(=O)c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2C)ccc1O.

What is the InChIKey of tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is XMCOISXKVHPUOM-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H35NO5/c1-19-17-23(33-18-22-12-14-29(15-13-22)27(32)34-28(3,4)5)8-9-24(19)26(31)11-7-21-6-10-25(30)20(2)16-21/h6-11,16-17,22,30H,12-15,18H2,1-5H3/b11-7+.

What are the key properties of tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]-3-methylphenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68596887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).