[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone

C24H17F2N3O4 — CID 93015552

About [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone

[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 93015552) has the molecular formula C24H17F2N3O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 93015552
• Molecular Formula: C24H17F2N3O4
• Molecular Weight: 449.41 g/mol
• Exact Mass: 449.12
• IUPAC Name: [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
• InChI: InChI=1S/C24H17F2N3O4/c25-16-7-8-18(19(26)13-16)14-6-9-22-20(12-14)27-23(33-22)21-5-2-10-28(21)24(30)15-3-1-4-17(11-15)29(31)32/h1,3-4,6-9,11-13,21H,2,5,10H2/t21-/m0/s1
• InChIKey: UCOQZPMYUHSKMD-NRFANRHFSA-N
• XLogP: 5.66
• TPSA: 89.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 93015552) is [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

What is the SMILES notation for [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?

The canonical SMILES for [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.

What is the InChIKey of [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?

The InChIKey is UCOQZPMYUHSKMD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17F2N3O4/c25-16-7-8-18(19(26)13-16)14-6-9-22-20(12-14)27-23(33-22)21-5-2-10-28(21)24(30)15-3-1-4-17(11-15)29(31)32/h1,3-4,6-9,11-13,21H,2,5,10H2/t21-/m0/s1.

What are the key properties of [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?

[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 449.41 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 93015552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).