tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate

C35H41NO5Si — CID 25229480

IUPACtert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@@H]([C@H](C/C=C/c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21
InChIInChI=1S/C35H41NO5Si/c1-34(2,3)40-33(38)36-29-30(36)32(37)39-31(29)28(24-16-19-25-17-10-7-11-18-25)41-42(35(4,5)6,26-20-12-8-13-21-26)27-22-14-9-15-23-27/h7-23,28-31H,24H2,1-6H3/b19-16+/t28-,29-,30+,31+,36?/m0/s1
InChIKeyOUANUUWTMNXGAO-HCPHXCNFSA-N
MW583.80 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate

tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 25229480) has the molecular formula C35H41NO5Si and a molecular weight of 583.80 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID25229480
Molecular FormulaC35H41NO5Si
Molecular Weight583.80 g/mol
Exact Mass583.28
IUPAC Nametert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@@H]([C@H](C/C=C/c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21
InChIInChI=1S/C35H41NO5Si/c1-34(2,3)40-33(38)36-29-30(36)32(37)39-31(29)28(24-16-19-25-17-10-7-11-18-25)41-42(35(4,5)6,26-20-12-8-13-21-26)27-22-14-9-15-23-27/h7-23,28-31H,24H2,1-6H3/b19-16+/t28-,29-,30+,31+,36?/m0/s1
InChIKeyOUANUUWTMNXGAO-HCPHXCNFSA-N
XLogP5.95
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (CID 25229480) is tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2[C@@H]([C@H](C/C=C/c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is OUANUUWTMNXGAO-HCPHXCNFSA-N. The full InChI is InChI=1S/C35H41NO5Si/c1-34(2,3)40-33(38)36-29-30(36)32(37)39-31(29)28(24-16-19-25-17-10-7-11-18-25)41-42(35(4,5)6,26-20-12-8-13-21-26)27-22-14-9-15-23-27/h7-23,28-31H,24H2,1-6H3/b19-16+/t28-,29-,30+,31+,36?/m0/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 583.80 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 25229480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).