(2S)-2-[2-[(3S)-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 118648404

IUPAC(2S)-2-[2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-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
InChIInChI=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-/m0/s1
InChIKeyGQNMDBIKDPLOOD-CPJSRVTESA-N
MW482.60 g/mol
LogP5.70
Rot. Bonds4

About (2S)-2-[2-[(3S)-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-[(3S)-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 118648404) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-2-[2-[(3S)-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-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648404
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name(2S)-2-[2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-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
InChIInChI=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-/m0/s1
InChIKeyGQNMDBIKDPLOOD-CPJSRVTESA-N
XLogP5.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3S)-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-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648404) is (2S)-2-[2-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-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-CPJSRVTESA-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-/m0/s1.
What are the key properties of (2S)-2-[2-[(3S)-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-[(3S)-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-[(3S)-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 118648404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).