tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C31H41NO5Si — CID 10918522

About tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 10918522) has the molecular formula C31H41NO5Si and a molecular weight of 535.76 g/mol. Its IUPAC name is tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 10918522
• Molecular Formula: C31H41NO5Si
• Molecular Weight: 535.76 g/mol
• Exact Mass: 535.28
• IUPAC Name: tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COC(=O)/C=C\[C@@]12C[C@@H]1C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41NO5Si/c1-29(2,3)37-28(34)32-24(20-23-21-31(23,32)19-18-27(33)35-7)22-36-38(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-19,23-24H,20-22H2,1-7H3/b19-18-/t23-,24+,31+/m0/s1
• InChIKey: AGLDHCNPXZSJLO-SMQXVWSWSA-N
• XLogP: 5.06
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.76
LogP ≤ 5	5.06
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 (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 10918522) is tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)/C=C\[C@@]12C[C@@H]1C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is AGLDHCNPXZSJLO-SMQXVWSWSA-N. The full InChI is InChI=1S/C31H41NO5Si/c1-29(2,3)37-28(34)32-24(20-23-21-31(23,32)19-18-27(33)35-7)22-36-38(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-19,23-24H,20-22H2,1-7H3/b19-18-/t23-,24+,31+/m0/s1.

What are the key properties of tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 535.76 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 10918522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).