4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C28H33NO6 — CID 123959152

About 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 123959152) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 123959152
• Molecular Formula: C28H33NO6
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.23
• IUPAC Name: 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC1(CC(=O)OCC2c3ccccc3-c3ccccc32)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H33NO6/c1-5-28(14-23(25(31)32)29(17-28)26(33)35-27(2,3)4)15-24(30)34-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,22-23H,5,14-17H2,1-4H3,(H,31,32)
• InChIKey: OIOMWUGVSZQCFY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 123959152) is 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCC1(CC(=O)OCC2c3ccccc3-c3ccccc32)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OIOMWUGVSZQCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-5-28(14-23(25(31)32)29(17-28)26(33)35-27(2,3)4)15-24(30)34-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,22-23H,5,14-17H2,1-4H3,(H,31,32).

What are the key properties of 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-4-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123959152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).