(2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H35FN2O4 — CID 118648350

About (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648350) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648350
• Molecular Formula: C28H35FN2O4
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.26
• IUPAC Name: (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CC[C@@H](F)C2)C3)cc1
• InChI: InChI=1S/C28H35FN2O4/c1-16-7-9-19(10-8-16)23-17(2)21-14-31(27(34)30-12-11-20(29)13-30)15-22(21)18(3)24(23)25(26(32)33)35-28(4,5)6/h7-10,20,25H,11-15H2,1-6H3,(H,32,33)/t20-,25+/m1/s1
• InChIKey: GQNMDBIKDPLOOD-NLFFAJNJSA-N
• XLogP: 5.70
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648350) is (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CC[C@@H](F)C2)C3)cc1.

What is the InChIKey of (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GQNMDBIKDPLOOD-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-16-7-9-19(10-8-16)23-17(2)21-14-31(27(34)30-12-11-20(29)13-30)15-22(21)18(3)24(23)25(26(32)33)35-28(4,5)6/h7-10,20,25H,11-15H2,1-6H3,(H,32,33)/t20-,25+/m1/s1.

What are the key properties of (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 482.60 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).