tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate

C27H44N4O5Si — CID 86693737

About tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate

tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate (PubChem CID 86693737) has the molecular formula C27H44N4O5Si and a molecular weight of 532.76 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate
• PubChem CID: 86693737
• Molecular Formula: C27H44N4O5Si
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.31
• IUPAC Name: tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate
• SMILES: CCc1cc(C2(C#N)CN(C(=O)OC(C)(C)C)C2)ncc1N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H44N4O5Si/c1-11-20-14-22(27(16-28)17-30(18-27)23(32)35-25(2,3)4)29-15-21(20)31(24(33)36-26(5,6)7)19-34-12-13-37(8,9)10/h14-15H,11-13,17-19H2,1-10H3
• InChIKey: RHKHOXKAZFPZGB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 104.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate (CID 86693737) is tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate is CCc1cc(C2(C#N)CN(C(=O)OC(C)(C)C)C2)ncc1N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate?

The InChIKey is RHKHOXKAZFPZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5Si/c1-11-20-14-22(27(16-28)17-30(18-27)23(32)35-25(2,3)4)29-15-21(20)31(24(33)36-26(5,6)7)19-34-12-13-37(8,9)10/h14-15H,11-13,17-19H2,1-10H3.

What are the key properties of tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate?

tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate has a molecular weight of 532.76 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 86693737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).