2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C22H35NO3Si — CID 175176665

IUPAC2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC1C[C@@H]2C[C@@H](CC(=O)O)C[C@H]1N2Cc1ccccc1
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)/t17-,18+,19-,20?/m1/s1
InChIKeyPTTZRHXFKWRZTD-BMHONFFRSA-N
MW389.61 g/mol
LogP4.90
Rot. Bonds6

About 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 175176665) has the molecular formula C22H35NO3Si and a molecular weight of 389.61 g/mol. Its IUPAC name is 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID175176665
Molecular FormulaC22H35NO3Si
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC1C[C@@H]2C[C@@H](CC(=O)O)C[C@H]1N2Cc1ccccc1
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)/t17-,18+,19-,20?/m1/s1
InChIKeyPTTZRHXFKWRZTD-BMHONFFRSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 175176665) is 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CC(C)(C)[Si](C)(C)OC1C[C@@H]2C[C@@H](CC(=O)O)C[C@H]1N2Cc1ccccc1.
What is the InChIKey of 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is PTTZRHXFKWRZTD-BMHONFFRSA-N. 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)/t17-,18+,19-,20?/m1/s1.
What are the key properties of 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 389.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 175176665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).