3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C23H29NO3Si — CID 66981957

IUPAC3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[Si](OCC1CC2CC2N1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO3Si/c1-23(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-16-18-14-17-15-21(17)24(18)22(25)26/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,26)
InChIKeyIWDRTYWBNZMMIS-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.70
Rot. Bonds5

About 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66981957) has the molecular formula C23H29NO3Si and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID66981957
Molecular FormulaC23H29NO3Si
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[Si](OCC1CC2CC2N1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO3Si/c1-23(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-16-18-14-17-15-21(17)24(18)22(25)26/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,26)
InChIKeyIWDRTYWBNZMMIS-UHFFFAOYSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66981957) is 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)[Si](OCC1CC2CC2N1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is IWDRTYWBNZMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3Si/c1-23(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-16-18-14-17-15-21(17)24(18)22(25)26/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,26).
What are the key properties of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 395.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66981957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).