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

C26H33NO5Si — CID 11784610

IUPACtert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21
InChIInChI=1S/C26H33NO5Si/c1-25(2,3)32-24(29)27-21-20(31-23(28)22(21)27)17-30-33(26(4,5)6,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-22H,17H2,1-6H3/t20-,21-,22-,27?/m1/s1
InChIKeyHDVDDMFUTAOZPM-LPOKKUQKSA-N
MW467.64 g/mol
LogP3.48
Rot. Bonds5

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

tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 11784610) has the molecular formula C26H33NO5Si and a molecular weight of 467.64 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID11784610
Molecular FormulaC26H33NO5Si
Molecular Weight467.64 g/mol
Exact Mass467.21
IUPAC Nametert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21
InChIInChI=1S/C26H33NO5Si/c1-25(2,3)32-24(29)27-21-20(31-23(28)22(21)27)17-30-33(26(4,5)6,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-22H,17H2,1-6H3/t20-,21-,22-,27?/m1/s1
InChIKeyHDVDDMFUTAOZPM-LPOKKUQKSA-N
XLogP3.48
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.48
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (CID 11784610) is tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is HDVDDMFUTAOZPM-LPOKKUQKSA-N. The full InChI is InChI=1S/C26H33NO5Si/c1-25(2,3)32-24(29)27-21-20(31-23(28)22(21)27)17-30-33(26(4,5)6,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-22H,17H2,1-6H3/t20-,21-,22-,27?/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl (1S,2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 467.64 g/mol, XLogP of 3.48, 5 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-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 11784610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).