3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C29H36N2O7 — CID 165469396

About 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 165469396) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 165469396
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: COCCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H36N2O7/c1-28(2,3)38-26(34)30-16-14-29(19-30,25(32)33)31(15-9-17-36-4)27(35)37-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,24H,9,14-19H2,1-4H3,(H,32,33)
• InChIKey: RJVWHSRNJMPBSS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 165469396) is 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COCCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RJVWHSRNJMPBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-28(2,3)38-26(34)30-16-14-29(19-30,25(32)33)31(15-9-17-36-4)27(35)37-18-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,24H,9,14-19H2,1-4H3,(H,32,33).

What are the key properties of 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 524.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 165469396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).