3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid

C33H31N3O4 — CID 175908789

About 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid

3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 175908789) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 175908789
• Molecular Formula: C33H31N3O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid
• SMILES: Nc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2C2CCN(C(=O)O)C2)cc1
• InChI: InChI=1S/C33H31N3O4/c34-24-15-13-22(14-16-24)19-36(31-12-6-5-7-25(31)23-17-18-35(20-23)32(37)38)33(39)40-21-30-28-10-3-1-8-26(28)27-9-2-4-11-29(27)30/h1-16,23,30H,17-21,34H2,(H,37,38)
• InChIKey: SWLPVNUDIOSRFV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid (CID 175908789) is 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid is Nc1ccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2C2CCN(C(=O)O)C2)cc1.

What is the InChIKey of 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid?

The InChIKey is SWLPVNUDIOSRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c34-24-15-13-22(14-16-24)19-36(31-12-6-5-7-25(31)23-17-18-35(20-23)32(37)38)33(39)40-21-30-28-10-3-1-8-26(28)27-9-2-4-11-29(27)30/h1-16,23,30H,17-21,34H2,(H,37,38).

What are the key properties of 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid?

3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175908789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).