tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate

C24H37N5O4Si — CID 162381054

About tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162381054) has the molecular formula C24H37N5O4Si and a molecular weight of 487.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 162381054
• Molecular Formula: C24H37N5O4Si
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.26
• IUPAC Name: tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H37N5O4Si/c1-23(2,3)32-21(30)27(7)20-18(15-25)19(12-14-34(8,9)10)26-29(20)17-11-13-28(16-17)22(31)33-24(4,5)6/h17H,11,13,16H2,1-10H3/t17-/m0/s1
• InChIKey: JUDPCINGXZHCGO-KRWDZBQOSA-N
• XLogP: 4.54
• TPSA: 100.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162381054) is tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is JUDPCINGXZHCGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H37N5O4Si/c1-23(2,3)32-21(30)27(7)20-18(15-25)19(12-14-34(8,9)10)26-29(20)17-11-13-28(16-17)22(31)33-24(4,5)6/h17H,11,13,16H2,1-10H3/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 487.68 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).