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

C31H34N2O4 — CID 170882879

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

3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882879) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882879
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: 3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCCC1
• InChI: InChI=1S/C31H34N2O4/c1-3-22-17-21(16-20(2)29(22)33-14-8-9-15-33)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-13,16-17,27-28H,3,8-9,14-15,18-19H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: VLKIJSWHGVBDAL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.69
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-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882879) is 3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

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

The canonical SMILES for 3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCCC1.

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

The InChIKey is VLKIJSWHGVBDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-3-22-17-21(16-20(2)29(22)33-14-8-9-15-33)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h4-7,10-13,16-17,27-28H,3,8-9,14-15,18-19H2,1-2H3,(H,32,36)(H,34,35).

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

3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.69, 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-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).