(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H17F3N4O3S — CID 122074009

About (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122074009) has the molecular formula C13H17F3N4O3S and a molecular weight of 366.37 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122074009
• Molecular Formula: C13H17F3N4O3S
• Molecular Weight: 366.37 g/mol
• Exact Mass: 366.10
• IUPAC Name: (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)Cc1nnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
• InChI: InChI=1S/C13H17F3N4O3S/c1-6(2)3-9-18-19-11(24-9)17-12(23)20-4-7(10(21)22)8(5-20)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,21,22)(H,17,19,23)/t7-,8-/m1/s1
• InChIKey: JUOJPGGAPHHOPW-HTQZYQBOSA-N
• XLogP: 2.46
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122074009) is (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)Cc1nnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.

What is the InChIKey of (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is JUOJPGGAPHHOPW-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H17F3N4O3S/c1-6(2)3-9-18-19-11(24-9)17-12(23)20-4-7(10(21)22)8(5-20)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,21,22)(H,17,19,23)/t7-,8-/m1/s1.

What are the key properties of (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).