tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate

C22H29N3O3 — CID 70874709

About tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate (PubChem CID 70874709) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate
• PubChem CID: 70874709
• Molecular Formula: C22H29N3O3
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.22
• IUPAC Name: tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC([C@@H](O)CC2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19/h4-7,13-15,18,20,26H,8-12H2,1-3H3/t18?,20-/m0/s1
• InChIKey: QYRWUEOAQAHUBN-IJHRGXPZSA-N
• XLogP: 3.85
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate (CID 70874709) is tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](O)CC2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate?

The InChIKey is QYRWUEOAQAHUBN-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19/h4-7,13-15,18,20,26H,8-12H2,1-3H3/t18?,20-/m0/s1.

What are the key properties of tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate?

tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70874709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).