(3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile

C30H33N5OSi — CID 101036757

About (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile

(3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile (PubChem CID 101036757) has the molecular formula C30H33N5OSi and a molecular weight of 507.71 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile.

Molecular Properties

• Compound Name: (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile
• PubChem CID: 101036757
• Molecular Formula: C30H33N5OSi
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.25
• IUPAC Name: (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile
• SMILES: CC(C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C[C@@]12CC(C#N)(C#N)C2(C#N)C#N
• InChI: InChI=1S/C30H33N5OSi/c1-23(2)26(35-22-30(35)17-28(18-31,19-32)29(30,20-33)21-34)16-36-37(27(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,23,26H,16-17,22H2,1-5H3/t26-,30+,35?/m0/s1
• InChIKey: YKGCDYKHKQWYMG-VSFLKDGBSA-N
• XLogP: 4.11
• TPSA: 107.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile?

The IUPAC name of (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile (CID 101036757) is (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile.

What is the SMILES notation for (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile?

The canonical SMILES for (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile is CC(C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C[C@@]12CC(C#N)(C#N)C2(C#N)C#N.

What is the InChIKey of (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile?

The InChIKey is YKGCDYKHKQWYMG-VSFLKDGBSA-N. The full InChI is InChI=1S/C30H33N5OSi/c1-23(2)26(35-22-30(35)17-28(18-31,19-32)29(30,20-33)21-34)16-36-37(27(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,23,26H,16-17,22H2,1-5H3/t26-,30+,35?/m0/s1.

What are the key properties of (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile?

(3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile has a molecular weight of 507.71 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-1-azaspiro[2.3]hexane-4,4,5,5-tetracarbonitrile is sourced from PubChem (CID 101036757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).