tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate

C46H86N4O12Si3 — CID 158746361

About tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate (PubChem CID 158746361) has the molecular formula C46H86N4O12Si3 and a molecular weight of 971.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate
• PubChem CID: 158746361
• Molecular Formula: C46H86N4O12Si3
• Molecular Weight: 971.47 g/mol
• Exact Mass: 970.56
• IUPAC Name: tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate
• SMILES: [C-]#[N+]C[C@@H](O)CC(=O)OCC.[C-]#[N+]C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.[C-]#[N+]C[C@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.[C-]#[N+]C[C@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C15H29NO3Si.C13H25NO3Si.C11H21NO3Si.C7H11NO3/c1-14(2,3)18-13(17)10-12(11-16-7)19-20(8,9)15(4,5)6;1-8-16-12(15)9-11(10-14-5)17-18(6,7)13(2,3)4;1-11(2,3)16(5,6)15-9(8-12-4)7-10(13)14;1-3-11-7(10)4-6(9)5-8-2/h12H,10-11H2,1-6,8-9H3;11H,8-10H2,1-4,6-7H3;9H,7-8H2,1-3,5-6H3,(H,13,14);6,9H,3-5H2,1H3/t12-;11-;9-;6-/m0000/s1
• InChIKey: IMXZNYSOPDLHJB-BBHVNKCGSA-N
• XLogP: 10.27
• TPSA: 181.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.47
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate?

The IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate (CID 158746361) is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate is [C-]#[N+]C[C@@H](O)CC(=O)OCC.[C-]#[N+]C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.[C-]#[N+]C[C@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.[C-]#[N+]C[C@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate?

The InChIKey is IMXZNYSOPDLHJB-BBHVNKCGSA-N. The full InChI is InChI=1S/C15H29NO3Si.C13H25NO3Si.C11H21NO3Si.C7H11NO3/c1-14(2,3)18-13(17)10-12(11-16-7)19-20(8,9)15(4,5)6;1-8-16-12(15)9-11(10-14-5)17-18(6,7)13(2,3)4;1-11(2,3)16(5,6)15-9(8-12-4)7-10(13)14;1-3-11-7(10)4-6(9)5-8-2/h12H,10-11H2,1-6,8-9H3;11H,8-10H2,1-4,6-7H3;9H,7-8H2,1-3,5-6H3,(H,13,14);6,9H,3-5H2,1H3/t12-;11-;9-;6-/m0000/s1.

What are the key properties of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate?

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate has a molecular weight of 971.47 g/mol, XLogP of 10.27, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate is sourced from PubChem (CID 158746361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).