2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C28H52N4O4Si — CID 90460515

About 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90460515) has the molecular formula C28H52N4O4Si and a molecular weight of 536.83 g/mol. Its IUPAC name is 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• PubChem CID: 90460515
• Molecular Formula: C28H52N4O4Si
• Molecular Weight: 536.83 g/mol
• Exact Mass: 536.38
• IUPAC Name: 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• SMILES: CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC(C)(C)C(O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C28H52N4O4Si/c1-27(2,3)37(8,9)36-23-18-21(13-14-28(23,4)5)25-22(19-30(6)15-16-31(7)26(33)34)20-32(29-25)24-12-10-11-17-35-24/h20-21,23-24H,10-19H2,1-9H3,(H,33,34)
• InChIKey: DIZBKRPWXLXWPF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.83
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90460515) is 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC(C)(C)C(O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The InChIKey is DIZBKRPWXLXWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N4O4Si/c1-27(2,3)37(8,9)36-23-18-21(13-14-28(23,4)5)25-22(19-30(6)15-16-31(7)26(33)34)20-32(29-25)24-12-10-11-17-35-24/h20-21,23-24H,10-19H2,1-9H3,(H,33,34).

What are the key properties of 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 536.83 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90460515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).