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

C23H35N5O4Si — CID 164780253

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

tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 164780253) has the molecular formula C23H35N5O4Si and a molecular weight of 473.65 g/mol. Its IUPAC name is tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 164780253
• Molecular Formula: C23H35N5O4Si
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.25
• IUPAC Name: tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#C[Si](C)(C)C)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H35N5O4Si/c1-22(2,3)31-20(29)26(8)19-18(24-7)17(12-13-33(9,10)11)25-28(19)16-14-27(15-16)21(30)32-23(4,5)6/h16H,14-15H2,1-6,8-11H3
• InChIKey: QPLQKUGYDWQEAP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 81.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate (CID 164780253) is tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate is [C-]#[N+]c1c(C#C[Si](C)(C)C)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

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

The InChIKey is QPLQKUGYDWQEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4Si/c1-22(2,3)31-20(29)26(8)19-18(24-7)17(12-13-33(9,10)11)25-28(19)16-14-27(15-16)21(30)32-23(4,5)6/h16H,14-15H2,1-6,8-11H3.

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

tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164780253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).