tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C31H46N6O5 — CID 175941903

About tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 175941903) has the molecular formula C31H46N6O5 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 175941903
• Molecular Formula: C31H46N6O5
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.35
• IUPAC Name: tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(-c2noc(N3CCC(C(=O)NC[C@@H]4CCN(C[C@H]5CCCN(C(=O)OC(C)(C)C)C5)C4)CC3)n2)cc1
• InChI: InChI=1S/C31H46N6O5/c1-31(2,3)41-30(39)37-14-5-6-23(21-37)20-35-15-11-22(19-35)18-32-28(38)25-12-16-36(17-13-25)29-33-27(34-42-29)24-7-9-26(40-4)10-8-24/h7-10,22-23,25H,5-6,11-21H2,1-4H3,(H,32,38)/t22-,23+/m0/s1
• InChIKey: SGMVXJKDDDLOAB-XZOQPEGZSA-N
• XLogP: 4.05
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 175941903) is tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is COc1ccc(-c2noc(N3CCC(C(=O)NC[C@@H]4CCN(C[C@H]5CCCN(C(=O)OC(C)(C)C)C5)C4)CC3)n2)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is SGMVXJKDDDLOAB-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H46N6O5/c1-31(2,3)41-30(39)37-14-5-6-23(21-37)20-35-15-11-22(19-35)18-32-28(38)25-12-16-36(17-13-25)29-33-27(34-42-29)24-7-9-26(40-4)10-8-24/h7-10,22-23,25H,5-6,11-21H2,1-4H3,(H,32,38)/t22-,23+/m0/s1.

What are the key properties of tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175941903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).