2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid

C29H31N3O7 — CID 154369045

About 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid

2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 154369045) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 154369045
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)C1CC(N(C(=O)OC)C2c3ccccc3-c3ccccc32)CN1C(=O)O)C(=O)OCC
• InChI: InChI=1S/C29H31N3O7/c1-4-17-15-29(17,26(34)39-5-2)30-25(33)23-14-18(16-31(23)27(35)36)32(28(37)38-3)24-21-12-8-6-10-19(21)20-11-7-9-13-22(20)24/h4,6-13,17-18,23-24H,1,5,14-16H2,2-3H3,(H,30,33)(H,35,36)
• InChIKey: HTAFTCRQPBXXGH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid (CID 154369045) is 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid is C=CC1CC1(NC(=O)C1CC(N(C(=O)OC)C2c3ccccc3-c3ccccc32)CN1C(=O)O)C(=O)OCC.

What is the InChIKey of 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?

The InChIKey is HTAFTCRQPBXXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-4-17-15-29(17,26(34)39-5-2)30-25(33)23-14-18(16-31(23)27(35)36)32(28(37)38-3)24-21-12-8-6-10-19(21)20-11-7-9-13-22(20)24/h4,6-13,17-18,23-24H,1,5,14-16H2,2-3H3,(H,30,33)(H,35,36).

What are the key properties of 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?

2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154369045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).