(3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid

C16H19F3N2O4S — CID 120979780

About (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979780) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 120979780
• Molecular Formula: C16H19F3N2O4S
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.10
• IUPAC Name: (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1csc(C(O)(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)C(F)(F)F)n1
• InChI: InChI=1S/C16H19F3N2O4S/c1-8-7-26-14(20-8)15(25,16(17,18)19)4-12(22)21-5-10(9-2-3-9)11(6-21)13(23)24/h7,9-11,25H,2-6H2,1H3,(H,23,24)/t10-,11+,15?/m1/s1
• InChIKey: QZFMWRNVGYAGHG-SPJRPDJQSA-N
• XLogP: 2.16
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.40
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid (CID 120979780) is (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid is Cc1csc(C(O)(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)C(F)(F)F)n1.

What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QZFMWRNVGYAGHG-SPJRPDJQSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-8-7-26-14(20-8)15(25,16(17,18)19)4-12(22)21-5-10(9-2-3-9)11(6-21)13(23)24/h7,9-11,25H,2-6H2,1H3,(H,23,24)/t10-,11+,15?/m1/s1.

What are the key properties of (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?

(3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 392.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).