4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid

C28H30F2N2O5 — CID 157147907

About 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid

4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid (PubChem CID 157147907) has the molecular formula C28H30F2N2O5 and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid
• PubChem CID: 157147907
• Molecular Formula: C28H30F2N2O5
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid
• SMILES: CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H30F2N2O5/c1-5-23-24(26(33)34)20(16-32(23)18-13-14-31(15-18)27(35)37-28(2,3)4)17-9-11-19(12-10-17)36-25-21(29)7-6-8-22(25)30/h6-12,16,18H,5,13-15H2,1-4H3,(H,33,34)/t18-/m1/s1
• InChIKey: PCGDOSPQQACVFJ-GOSISDBHSA-N
• XLogP: 6.67
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

The IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid (CID 157147907) is 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

The canonical SMILES for 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(Oc3c(F)cccc3F)cc2)cn1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

The InChIKey is PCGDOSPQQACVFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F2N2O5/c1-5-23-24(26(33)34)20(16-32(23)18-13-14-31(15-18)27(35)37-28(2,3)4)17-9-11-19(12-10-17)36-25-21(29)7-6-8-22(25)30/h6-12,16,18H,5,13-15H2,1-4H3,(H,33,34)/t18-/m1/s1.

What are the key properties of 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid?

4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid has a molecular weight of 512.55 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,6-difluorophenoxy)phenyl]-2-ethyl-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 157147907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).