3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C32H36N2O4 — CID 170882864

About 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882864) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882864
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCCCC1
• InChI: InChI=1S/C32H36N2O4/c1-3-23-18-22(17-21(2)30(23)34-15-9-4-10-16-34)19-29(31(35)36)33-32(37)38-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h5-8,11-14,17-18,28-29H,3-4,9-10,15-16,19-20H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: WIIHHLFMNHGWRQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882864) is 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCCCC1.

What is the InChIKey of 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is WIIHHLFMNHGWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-23-18-22(17-21(2)30(23)34-15-9-4-10-16-34)19-29(31(35)36)33-32(37)38-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h5-8,11-14,17-18,28-29H,3-4,9-10,15-16,19-20H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 512.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).