4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile

C22H30ClN3O3Si — CID 125499187

About 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile

4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 125499187) has the molecular formula C22H30ClN3O3Si and a molecular weight of 448.04 g/mol. Its IUPAC name is 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile
• PubChem CID: 125499187
• Molecular Formula: C22H30ClN3O3Si
• Molecular Weight: 448.04 g/mol
• Exact Mass: 447.17
• IUPAC Name: 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile
• SMILES: Cc1c(N2C(=O)N(C)[C@]3(CCC[C@H]3O[Si](C)(C)C(C)(C)C)C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C22H30ClN3O3Si/c1-14-16(11-10-15(13-24)18(14)23)26-19(27)22(25(5)20(26)28)12-8-9-17(22)29-30(6,7)21(2,3)4/h10-11,17H,8-9,12H2,1-7H3/t17-,22+/m1/s1
• InChIKey: XGGBFAZYMOJUMD-VGSWGCGISA-N
• XLogP: 5.23
• TPSA: 73.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile?

The IUPAC name of 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile (CID 125499187) is 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile.

What is the SMILES notation for 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile?

The canonical SMILES for 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)N(C)[C@]3(CCC[C@H]3O[Si](C)(C)C(C)(C)C)C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile?

The InChIKey is XGGBFAZYMOJUMD-VGSWGCGISA-N. The full InChI is InChI=1S/C22H30ClN3O3Si/c1-14-16(11-10-15(13-24)18(14)23)26-19(27)22(25(5)20(26)28)12-8-9-17(22)29-30(6,7)21(2,3)4/h10-11,17H,8-9,12H2,1-7H3/t17-,22+/m1/s1.

What are the key properties of 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile?

4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 448.04 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 125499187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).