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

C29H37NO5Si — CID 25227710

IUPACtert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESC=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)[C@H]2[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H37NO5Si/c1-8-15-22(25-23-24(26(31)33-25)30(23)27(32)34-28(2,3)4)35-36(29(5,6)7,20-16-11-9-12-17-20)21-18-13-10-14-19-21/h8-14,16-19,22-25H,1,15H2,2-7H3/t22-,23-,24+,25+,30?/m0/s1
InChIKeyXRFHRJMDVLKZQM-ZJKPLRQGSA-N
MW507.70 g/mol
LogP4.42
Rot. Bonds7

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

tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 25227710) has the molecular formula C29H37NO5Si and a molecular weight of 507.70 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID25227710
Molecular FormulaC29H37NO5Si
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Nametert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESC=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)[C@H]2[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H37NO5Si/c1-8-15-22(25-23-24(26(31)33-25)30(23)27(32)34-28(2,3)4)35-36(29(5,6)7,20-16-11-9-12-17-20)21-18-13-10-14-19-21/h8-14,16-19,22-25H,1,15H2,2-7H3/t22-,23-,24+,25+,30?/m0/s1
InChIKeyXRFHRJMDVLKZQM-ZJKPLRQGSA-N
XLogP4.42
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (CID 25227710) is tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-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-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is C=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)[C@H]2[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is XRFHRJMDVLKZQM-ZJKPLRQGSA-N. The full InChI is InChI=1S/C29H37NO5Si/c1-8-15-22(25-23-24(26(31)33-25)30(23)27(32)34-28(2,3)4)35-36(29(5,6)7,20-16-11-9-12-17-20)21-18-13-10-14-19-21/h8-14,16-19,22-25H,1,15H2,2-7H3/t22-,23-,24+,25+,30?/m0/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl (1S,2S,5R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 507.70 g/mol, XLogP of 4.42, 7 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-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 25227710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).