(3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H14F3N3O5 — CID 120950186

About (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950186) has the molecular formula C16H14F3N3O5 and a molecular weight of 385.30 g/mol. Its IUPAC name is (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 120950186
• Molecular Formula: C16H14F3N3O5
• Molecular Weight: 385.30 g/mol
• Exact Mass: 385.09
• IUPAC Name: (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1cccc(-c2nc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)no2)c1
• InChI: InChI=1S/C16H14F3N3O5/c1-26-9-4-2-3-8(5-9)13-20-12(21-27-13)14(23)22-6-10(15(24)25)11(7-22)16(17,18)19/h2-5,10-11H,6-7H2,1H3,(H,24,25)/t10-,11-/m1/s1
• InChIKey: FOOTUKZMEXSKBF-GHMZBOCLSA-N
• XLogP: 2.08
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.30
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950186) is (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cccc(-c2nc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)no2)c1.

What is the InChIKey of (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FOOTUKZMEXSKBF-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H14F3N3O5/c1-26-9-4-2-3-8(5-9)13-20-12(21-27-13)14(23)22-6-10(15(24)25)11(7-22)16(17,18)19/h2-5,10-11H,6-7H2,1H3,(H,24,25)/t10-,11-/m1/s1.

What are the key properties of (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 385.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).