(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate

C20H31NO3Si — CID 580037

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate
SMILESCN1C2CCC1CC(OC(=O)C(CO[Si](C)(C)C)c1ccccc1)C2
InChIInChI=1S/C20H31NO3Si/c1-21-16-10-11-17(21)13-18(12-16)24-20(22)19(14-23-25(2,3)4)15-8-6-5-7-9-15/h5-9,16-19H,10-14H2,1-4H3
InChIKeyZYDHKQGYYADXRL-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.79
Rot. Bonds6

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate (PubChem CID 580037) has the molecular formula C20H31NO3Si and a molecular weight of 361.56 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate
PubChem CID580037
Molecular FormulaC20H31NO3Si
Molecular Weight361.56 g/mol
Exact Mass361.21
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate
SMILESCN1C2CCC1CC(OC(=O)C(CO[Si](C)(C)C)c1ccccc1)C2
InChIInChI=1S/C20H31NO3Si/c1-21-16-10-11-17(21)13-18(12-16)24-20(22)19(14-23-25(2,3)4)15-8-6-5-7-9-15/h5-9,16-19H,10-14H2,1-4H3
InChIKeyZYDHKQGYYADXRL-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Anisodamine
CID 6918612
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
Ipratropium
CID 657309
Atropine, sulfate (1:1)
CID 12310714
Atropine oxide
CID 3000668
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
4-((2,2-Diphenylacetyl)oxy)-1,1-dimethylpiperidinium
CID 1734
Methylatropine nitrate
CID 657381

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate (CID 580037) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate is CN1C2CCC1CC(OC(=O)C(CO[Si](C)(C)C)c1ccccc1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate?
The InChIKey is ZYDHKQGYYADXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3Si/c1-21-16-10-11-17(21)13-18(12-16)24-20(22)19(14-23-25(2,3)4)15-8-6-5-7-9-15/h5-9,16-19H,10-14H2,1-4H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate has a molecular weight of 361.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-trimethylsilyloxypropanoate is sourced from PubChem (CID 580037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).