(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C19H24N2O5 — CID 70737596

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70737596) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 70737596
• Molecular Formula: C19H24N2O5
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.17
• IUPAC Name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cccc([C@@H]2CN(Cc3c(C)noc3C)C[C@H]2C(=O)O)c1OC
• InChI: InChI=1S/C19H24N2O5/c1-11-14(12(2)26-20-11)8-21-9-15(16(10-21)19(22)23)13-6-5-7-17(24-3)18(13)25-4/h5-7,15-16H,8-10H2,1-4H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: GEPHERLXCFGKLR-JKSUJKDBSA-N
• XLogP: 2.61
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70737596) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3c(C)noc3C)C[C@H]2C(=O)O)c1OC.

What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is GEPHERLXCFGKLR-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-11-14(12(2)26-20-11)8-21-9-15(16(10-21)19(22)23)13-6-5-7-17(24-3)18(13)25-4/h5-7,15-16H,8-10H2,1-4H3,(H,22,23)/t15-,16+/m0/s1.

What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).