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

C30H27FN2O5 — CID 169040753

About (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 169040753) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 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][1,3]benzoxazol-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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 169040753
• Molecular Formula: C30H27FN2O5
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• 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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(F)c2o1)CC[C@H]3N1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C30H27FN2O5/c1-16-19(17-5-8-25-26(13-17)37-12-11-36-25)3-2-4-20(16)29-32-23-14-22-21(27(31)28(23)38-29)6-7-24(22)33-10-9-18(15-33)30(34)35/h2-5,8,13-14,18,24H,6-7,9-12,15H2,1H3,(H,34,35)/t18-,24-/m1/s1
• InChIKey: FSLPCOOVGSWYMP-HOYKHHGWSA-N
• XLogP: 5.77
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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][1,3]benzoxazol-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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 169040753) is (3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-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][1,3]benzoxazol-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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is FSLPCOOVGSWYMP-HOYKHHGWSA-N. The full InChI is InChI=1S/C30H27FN2O5/c1-16-19(17-5-8-25-26(13-17)37-12-11-36-25)3-2-4-20(16)29-32-23-14-22-21(27(31)28(23)38-29)6-7-24(22)33-10-9-18(15-33)30(34)35/h2-5,8,13-14,18,24H,6-7,9-12,15H2,1H3,(H,34,35)/t18-,24-/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][1,3]benzoxazol-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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 514.55 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 169040753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).