1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C22H23FN2O2 — CID 93015637

About 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 93015637) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 93015637
• Molecular Formula: C22H23FN2O2
• Molecular Weight: 366.44 g/mol
• Exact Mass: 366.17
• IUPAC Name: 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3F)ccc2o1
• InChI: InChI=1S/C22H23FN2O2/c1-14(2)12-21(26)25-11-5-8-19(25)22-24-18-13-15(9-10-20(18)27-22)16-6-3-4-7-17(16)23/h3-4,6-7,9-10,13-14,19H,5,8,11-12H2,1-2H3/t19-/m1/s1
• InChIKey: OOCQGLUYKWNINC-LJQANCHMSA-N
• XLogP: 5.34
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 93015637) is 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3F)ccc2o1.

What is the InChIKey of 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is OOCQGLUYKWNINC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-14(2)12-21(26)25-11-5-8-19(25)22-24-18-13-15(9-10-20(18)27-22)16-6-3-4-7-17(16)23/h3-4,6-7,9-10,13-14,19H,5,8,11-12H2,1-2H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 366.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 93015637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).