tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate

C22H27N3O3 — CID 153484868

About tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 153484868) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 153484868
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC[C@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)C1
• InChI: InChI=1S/C22H27N3O3/c1-21(2,3)28-20(27)24-11-22(12-24)9-8-16(19(22)26)18-15-7-5-4-6-14(15)17-10-23-13-25(17)18/h4-7,10,13,16,18-19,26H,8-9,11-12H2,1-3H3/t16-,18-,19-/m1/s1
• InChIKey: CURGETMGDHNTKX-BHIYHBOVSA-N
• XLogP: 3.46
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 153484868) is tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC[C@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)C1.

What is the InChIKey of tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is CURGETMGDHNTKX-BHIYHBOVSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-21(2,3)28-20(27)24-11-22(12-24)9-8-16(19(22)26)18-15-7-5-4-6-14(15)17-10-23-13-25(17)18/h4-7,10,13,16,18-19,26H,8-9,11-12H2,1-3H3/t16-,18-,19-/m1/s1.

What are the key properties of tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate?

tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 153484868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).