3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid

C23H22FN3O5S — CID 110162205

About 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid

3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110162205) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
• PubChem CID: 110162205
• Molecular Formula: C23H22FN3O5S
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.13
• IUPAC Name: 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
• SMILES: O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ncc(Cc2ccc(F)cc2)s1
• InChI: InChI=1S/C23H22FN3O5S/c24-16-6-4-14(5-7-16)8-18-10-25-23(33-18)26-21(29)13-27-11-19(28)20(12-27)32-17-3-1-2-15(9-17)22(30)31/h1-7,9-10,19-20,28H,8,11-13H2,(H,30,31)(H,25,26,29)/t19-,20-/m1/s1
• InChIKey: DOKBVJXLLKKHKI-WOJBJXKFSA-N
• XLogP: 2.63
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?

The IUPAC name of 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid (CID 110162205) is 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid.

What is the SMILES notation for 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?

The canonical SMILES for 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid is O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ncc(Cc2ccc(F)cc2)s1.

What is the InChIKey of 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?

The InChIKey is DOKBVJXLLKKHKI-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c24-16-6-4-14(5-7-16)8-18-10-25-23(33-18)26-21(29)13-27-11-19(28)20(12-27)32-17-3-1-2-15(9-17)22(30)31/h1-7,9-10,19-20,28H,8,11-13H2,(H,30,31)(H,25,26,29)/t19-,20-/m1/s1.

What are the key properties of 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?

3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 471.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110162205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).