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

C19H21F3N4O3 — CID 45487926

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

(3R)-3-amino-1-[(2S)-2-[5-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487926) 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-(1-hydroxycyclopropyl)-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-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 45487926
• Molecular Formula: C19H21F3N4O3
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.16
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[5-(1-hydroxycyclopropyl)-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(C2(O)CC2)n1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C19H21F3N4O3/c20-12-9-14(22)13(21)7-10(12)6-11(23)8-16(27)26-5-1-2-15(26)17-24-18(29-25-17)19(28)3-4-19/h7,9,11,15,28H,1-6,8,23H2/t11-,15+/m1/s1
• InChIKey: UFOUOZLCONEXPR-ABAIWWIYSA-N
• XLogP: 2.09
• TPSA: 105.48 Ų
• H-Bond Donors: 2
• 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	2.09
H-Bond Donors ≤ 5	2
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-(1-hydroxycyclopropyl)-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-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487926) is (3R)-3-amino-1-[(2S)-2-[5-(1-hydroxycyclopropyl)-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-(1-hydroxycyclopropyl)-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-(1-hydroxycyclopropyl)-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(C2(O)CC2)n1)Cc1cc(F)c(F)cc1F.

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

The InChIKey is UFOUOZLCONEXPR-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-12-9-14(22)13(21)7-10(12)6-11(23)8-16(27)26-5-1-2-15(26)17-24-18(29-25-17)19(28)3-4-19/h7,9,11,15,28H,1-6,8,23H2/t11-,15+/m1/s1.

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

(3R)-3-amino-1-[(2S)-2-[5-(1-hydroxycyclopropyl)-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 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[5-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).