tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate

C29H39NO5Si — CID 140876029

About tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate (PubChem CID 140876029) has the molecular formula C29H39NO5Si and a molecular weight of 509.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate
• PubChem CID: 140876029
• Molecular Formula: C29H39NO5Si
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.26
• IUPAC Name: tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(/C=C/C=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
• InChI: InChI=1S/C29H39NO5Si/c1-28(2,3)35-27(32)30-20-23(14-13-19-31)34-24(21-30)22-33-36(29(4,5)6,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-19,23-24H,20-22H2,1-6H3/b14-13+/t23?,24-/m0/s1
• InChIKey: PJFHISIBZPOAOI-QQCHYBJESA-N
• XLogP: 4.32
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate (CID 140876029) is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(/C=C/C=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate?

The InChIKey is PJFHISIBZPOAOI-QQCHYBJESA-N. The full InChI is InChI=1S/C29H39NO5Si/c1-28(2,3)35-27(32)30-20-23(14-13-19-31)34-24(21-30)22-33-36(29(4,5)6,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-19,23-24H,20-22H2,1-6H3/b14-13+/t23?,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-oxoprop-1-enyl]morpholine-4-carboxylate is sourced from PubChem (CID 140876029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).