tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C24H30F3N5O6 — CID 117073543

About tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 117073543) has the molecular formula C24H30F3N5O6 and a molecular weight of 541.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 117073543
• Molecular Formula: C24H30F3N5O6
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.21
• IUPAC Name: tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N5O4.C2HF3O2/c1-22(2,3)30-21(29)27-12-4-5-17(27)20(28)26-13-8-16(9-14-26)19-24-18(25-31-19)15-6-10-23-11-7-15;3-2(4,5)1(6)7/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3;(H,6,7)/t17-;/m1./s1
• InChIKey: RPXDRBUROUDJEF-UNTBIKODSA-N
• XLogP: 3.87
• TPSA: 138.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 117073543) is tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is RPXDRBUROUDJEF-UNTBIKODSA-N. The full InChI is InChI=1S/C22H29N5O4.C2HF3O2/c1-22(2,3)30-21(29)27-12-4-5-17(27)20(28)26-13-8-16(9-14-26)19-24-18(25-31-19)15-6-10-23-11-7-15;3-2(4,5)1(6)7/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3;(H,6,7)/t17-;/m1./s1.

What are the key properties of tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 541.53 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).