(3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid

C31H28FNO5 — CID 169040769

About (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 169040769) has the molecular formula C31H28FNO5 and a molecular weight of 513.57 g/mol. Its IUPAC name is (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 169040769
• Molecular Formula: C31H28FNO5
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.20
• IUPAC Name: (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1cc2cc3c(c(F)c2o1)CC[C@H]3N1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C31H28FNO5/c1-17-21(18-5-8-26-28(14-18)37-12-11-36-26)3-2-4-22(17)27-15-20-13-24-23(29(32)30(20)38-27)6-7-25(24)33-10-9-19(16-33)31(34)35/h2-5,8,13-15,19,25H,6-7,9-12,16H2,1H3,(H,34,35)/t19-,25-/m1/s1
• InChIKey: BAGPBSLJYPIOLZ-KBMIEXCESA-N
• XLogP: 6.38
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid (CID 169040769) is (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1cc2cc3c(c(F)c2o1)CC[C@H]3N1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is BAGPBSLJYPIOLZ-KBMIEXCESA-N. The full InChI is InChI=1S/C31H28FNO5/c1-17-21(18-5-8-26-28(14-18)37-12-11-36-26)3-2-4-22(17)27-15-20-13-24-23(29(32)30(20)38-27)6-7-25(24)33-10-9-19(16-33)31(34)35/h2-5,8,13-15,19,25H,6-7,9-12,16H2,1H3,(H,34,35)/t19-,25-/m1/s1.

What are the key properties of (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?

(3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 169040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).