(3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C19H21F3N4O3 — CID 59650628

About (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 59650628) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 59650628
• Molecular Formula: C19H21F3N4O3
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.16
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2COC2)n1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C19H21F3N4O3/c20-13-7-15(22)14(21)5-10(13)4-12(23)6-17(27)26-3-1-2-16(26)18-24-19(29-25-18)11-8-28-9-11/h5,7,11-12,16H,1-4,6,8-9,23H2/t12-,16+/m1/s1
• InChIKey: DVNMJLUQZZXMNQ-WBMJQRKESA-N
• XLogP: 2.22
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.40
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 59650628) is (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2COC2)n1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is DVNMJLUQZZXMNQ-WBMJQRKESA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-13-7-15(22)14(21)5-10(13)4-12(23)6-17(27)26-3-1-2-16(26)18-24-19(29-25-18)11-8-28-9-11/h5,7,11-12,16H,1-4,6,8-9,23H2/t12-,16+/m1/s1.

What are the key properties of (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 410.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 59650628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).