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

C31H43NO5Si — CID 10886020

IUPACtert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)CC[C@]12C[C@H]1C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C31H43NO5Si/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/h8-17,23-24H,18-22H2,1-7H3/t23-,24-,31+/m1/s1
InChIKeyIMLIZLQGBGCACB-GQIGMWPISA-N
MW537.77 g/mol
LogP5.28
Rot. Bonds8

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

tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 10886020) has the molecular formula C31H43NO5Si and a molecular weight of 537.77 g/mol. Its IUPAC name is tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID10886020
Molecular FormulaC31H43NO5Si
Molecular Weight537.77 g/mol
Exact Mass537.29
IUPAC Nametert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)CC[C@]12C[C@H]1C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C31H43NO5Si/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/h8-17,23-24H,18-22H2,1-7H3/t23-,24-,31+/m1/s1
InChIKeyIMLIZLQGBGCACB-GQIGMWPISA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10863327
dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
CID 11591931
1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 134852995
tert-butyl (2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-5-oxopyrrolidine-1-carboxylate
CID 11577087
tert-butyl (2S,3S)-3-butyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 21681571
tert-butyl (1S,3S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 57610962
tert-butyl (3R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58011500
tert-butyl (2S,3S)-3-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 58051377
tert-butyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58330064
tert-butyl (3S)-3-[[(tert-butyldiphenylsilyl)oxy]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 59236982
tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 59509539
tert-butyl (2R,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 60128269

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 10886020) is tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)CC[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 (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is IMLIZLQGBGCACB-GQIGMWPISA-N. The full InChI is InChI=1S/C31H43NO5Si/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/h8-17,23-24H,18-22H2,1-7H3/t23-,24-,31+/m1/s1.
What are the key properties of tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 537.77 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 10886020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).