tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

C21H39NO5Si — CID 153284032

About tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 153284032) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
• PubChem CID: 153284032
• Molecular Formula: C21H39NO5Si
• Molecular Weight: 413.63 g/mol
• Exact Mass: 413.26
• IUPAC Name: tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H39NO5Si/c1-10-25-18(23)14-13-16-17(27-28(8,9)21(5,6)7)12-11-15-22(16)19(24)26-20(2,3)4/h13-14,16-17H,10-12,15H2,1-9H3/b14-13+/t16-,17+/m1/s1
• InChIKey: NZDDOILTTABIHM-KGWAOHPJSA-N
• XLogP: 4.90
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 153284032) is tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?

The InChIKey is NZDDOILTTABIHM-KGWAOHPJSA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-10-25-18(23)14-13-16-17(27-28(8,9)21(5,6)7)12-11-15-22(16)19(24)26-20(2,3)4/h13-14,16-17H,10-12,15H2,1-9H3/b14-13+/t16-,17+/m1/s1.

What are the key properties of tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate?

tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 413.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 153284032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).