benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C22H19F2N3O3S — CID 24738698

About benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 24738698) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 24738698
• Molecular Formula: C22H19F2N3O3S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.11
• IUPAC Name: benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H19F2N3O3S/c23-15-8-9-16(17(24)11-15)18-13-31-21(25-18)26-20(28)19-7-4-10-27(19)22(29)30-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,19H,4,7,10,12H2,(H,25,26,28)/t19-/m1/s1
• InChIKey: FTGRFHVBDCMKOA-LJQANCHMSA-N
• XLogP: 4.83
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 24738698) is benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is FTGRFHVBDCMKOA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c23-15-8-9-16(17(24)11-15)18-13-31-21(25-18)26-20(28)19-7-4-10-27(19)22(29)30-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,19H,4,7,10,12H2,(H,25,26,28)/t19-/m1/s1.

What are the key properties of benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24738698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).