4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

C21H30ClN3O2Si — CID 146028818

About 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 146028818) has the molecular formula C21H30ClN3O2Si and a molecular weight of 420.03 g/mol. Its IUPAC name is 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
• PubChem CID: 146028818
• Molecular Formula: C21H30ClN3O2Si
• Molecular Weight: 420.03 g/mol
• Exact Mass: 419.18
• IUPAC Name: 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
• SMILES: Cc1c(N2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCN3C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C21H30ClN3O2Si/c1-14-16(9-8-15(12-23)18(14)22)24-13-21(5)17(10-11-25(21)19(24)26)27-28(6,7)20(2,3)4/h8-9,17H,10-11,13H2,1-7H3/t17-,21+/m0/s1
• InChIKey: FYVKYEYGAVGPDG-LAUBAEHRSA-N
• XLogP: 5.31
• TPSA: 56.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?

The IUPAC name of 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 146028818) is 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

What is the SMILES notation for 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?

The canonical SMILES for 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCN3C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?

The InChIKey is FYVKYEYGAVGPDG-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H30ClN3O2Si/c1-14-16(9-8-15(12-23)18(14)22)24-13-21(5)17(10-11-25(21)19(24)26)27-28(6,7)20(2,3)4/h8-9,17H,10-11,13H2,1-7H3/t17-,21+/m0/s1.

What are the key properties of 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?

4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 420.03 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 146028818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).