(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid

C31H29N3O3 — CID 167005474

About (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005474) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 167005474
• Molecular Formula: C31H29N3O3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.22
• IUPAC Name: (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C31H29N3O3/c1-22-18-26(21-34-16-6-5-12-29(34)31(35)36)30(37-17-15-32)19-25(22)14-13-24-10-7-11-27(28(24)20-33)23-8-3-2-4-9-23/h2-4,7-11,13-14,18-19,29H,5-6,12,16-17,21H2,1H3,(H,35,36)/b14-13+/t29-/m0/s1
• InChIKey: BODAWVIJZJJUFP-GYFQSMRFSA-N
• XLogP: 6.05
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 167005474) is (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCC#N)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.

What is the InChIKey of (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is BODAWVIJZJJUFP-GYFQSMRFSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-22-18-26(21-34-16-6-5-12-29(34)31(35)36)30(37-17-15-32)19-25(22)14-13-24-10-7-11-27(28(24)20-33)23-8-3-2-4-9-23/h2-4,7-11,13-14,18-19,29H,5-6,12,16-17,21H2,1H3,(H,35,36)/b14-13+/t29-/m0/s1.

What are the key properties of (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).