tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate

C27H37FN6O3 — CID 142718941

About tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 142718941) has the molecular formula C27H37FN6O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 142718941
• Molecular Formula: C27H37FN6O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.29
• IUPAC Name: tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)c1nn(-c2noc(C[C@H]3CCN(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)C3)n2)c2c(F)cccc12
• InChI: InChI=1S/C27H37FN6O3/c1-17(2)23-20-7-6-8-21(28)24(20)34(30-23)25-29-22(37-31-25)13-18-9-11-32(14-18)15-19-10-12-33(16-19)26(35)36-27(3,4)5/h6-8,17-19H,9-16H2,1-5H3/t18-,19+/m1/s1
• InChIKey: RMRRIGOPSQZLTG-MOPGFXCFSA-N
• XLogP: 4.79
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 142718941) is tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)c1nn(-c2noc(C[C@H]3CCN(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)C3)n2)c2c(F)cccc12.

What is the InChIKey of tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is RMRRIGOPSQZLTG-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H37FN6O3/c1-17(2)23-20-7-6-8-21(28)24(20)34(30-23)25-29-22(37-31-25)13-18-9-11-32(14-18)15-19-10-12-33(16-19)26(35)36-27(3,4)5/h6-8,17-19H,9-16H2,1-5H3/t18-,19+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(3R)-3-[[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142718941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).