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

C12H14F3N3O3S — CID 122085813

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

(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122085813) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122085813
• Molecular Formula: C12H14F3N3O3S
• Molecular Weight: 337.32 g/mol
• Exact Mass: 337.07
• IUPAC Name: (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
• InChI: InChI=1S/C12H14F3N3O3S/c1-2-6-3-16-10(22-6)17-11(21)18-4-7(9(19)20)8(5-18)12(13,14)15/h3,7-8H,2,4-5H2,1H3,(H,19,20)(H,16,17,21)/t7-,8-/m1/s1
• InChIKey: IOJYFRAPXXAOIA-HTQZYQBOSA-N
• XLogP: 2.43
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.32
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122085813) is (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1cnc(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-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IOJYFRAPXXAOIA-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-2-6-3-16-10(22-6)17-11(21)18-4-7(9(19)20)8(5-18)12(13,14)15/h3,7-8H,2,4-5H2,1H3,(H,19,20)(H,16,17,21)/t7-,8-/m1/s1.

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

(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122085813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).