2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate

C22H34NO3Si- — CID 131741605

IUPAC2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCC(C)(C)[Si](C)(C)OC1CC2CC(CC(=O)[O-])CC1N2Cc1ccccc1
InChIInChI=1S/C22H35NO3Si/c1-22(2,3)27(4,5)26-20-14-18-11-17(13-21(24)25)12-19(20)23(18)15-16-9-7-6-8-10-16/h6-10,17-20H,11-15H2,1-5H3,(H,24,25)/p-1
InChIKeyPTTZRHXFKWRZTD-UHFFFAOYSA-M
MW388.60 g/mol
LogP3.57
Rot. Bonds6

About 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate

2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 131741605) has the molecular formula C22H34NO3Si- and a molecular weight of 388.60 g/mol. Its IUPAC name is 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Name2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID131741605
Molecular FormulaC22H34NO3Si-
Molecular Weight388.60 g/mol
Exact Mass388.23
IUPAC Name2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCC(C)(C)[Si](C)(C)OC1CC2CC(CC(=O)[O-])CC1N2Cc1ccccc1
InChIInChI=1S/C22H35NO3Si/c1-22(2,3)27(4,5)26-20-14-18-11-17(13-21(24)25)12-19(20)23(18)15-16-9-7-6-8-10-16/h6-10,17-20H,11-15H2,1-5H3,(H,24,25)/p-1
InChIKeyPTTZRHXFKWRZTD-UHFFFAOYSA-M
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate (CID 131741605) is 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate is CC(C)(C)[Si](C)(C)OC1CC2CC(CC(=O)[O-])CC1N2Cc1ccccc1.
What is the InChIKey of 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is PTTZRHXFKWRZTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35NO3Si/c1-22(2,3)27(4,5)26-20-14-18-11-17(13-21(24)25)12-19(20)23(18)15-16-9-7-6-8-10-16/h6-10,17-20H,11-15H2,1-5H3,(H,24,25)/p-1.
What are the key properties of 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate?
2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 388.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 131741605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).