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

C21H18F2N2O2 — CID 93015557

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

cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 93015557) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 93015557
• Molecular Formula: C21H18F2N2O2
• Molecular Weight: 368.38 g/mol
• Exact Mass: 368.13
• IUPAC Name: cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CC1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
• InChI: InChI=1S/C21H18F2N2O2/c22-14-6-7-15(16(23)11-14)13-5-8-19-17(10-13)24-20(27-19)18-2-1-9-25(18)21(26)12-3-4-12/h5-8,10-12,18H,1-4,9H2/t18-/m0/s1
• InChIKey: ILCXQPHUAKLDKM-SFHVURJKSA-N
• XLogP: 4.85
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.38
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 93015557) is cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

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

The canonical SMILES for cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.

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

The InChIKey is ILCXQPHUAKLDKM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c22-14-6-7-15(16(23)11-14)13-5-8-19-17(10-13)24-20(27-19)18-2-1-9-25(18)21(26)12-3-4-12/h5-8,10-12,18H,1-4,9H2/t18-/m0/s1.

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

cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 368.38 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93015557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).