benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H31NO3Si — CID 171941339

IUPACbenzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC[Si](C)(C)c1cccc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H31NO3Si/c1-30(2,3)23-11-7-10-19(16-23)24(27)20-14-21-12-13-22(15-20)26(21)25(28)29-17-18-8-5-4-6-9-18/h4-11,16,20-22H,12-15,17H2,1-3H3
InChIKeyLVUIKWKQWBIXCX-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.99
Rot. Bonds5

About benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171941339) has the molecular formula C25H31NO3Si and a molecular weight of 421.61 g/mol. Its IUPAC name is benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171941339
Molecular FormulaC25H31NO3Si
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Namebenzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC[Si](C)(C)c1cccc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H31NO3Si/c1-30(2,3)23-11-7-10-19(16-23)24(27)20-14-21-12-13-22(15-20)26(21)25(28)29-17-18-8-5-4-6-9-18/h4-11,16,20-22H,12-15,17H2,1-3H3
InChIKeyLVUIKWKQWBIXCX-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943099
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943896
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946482
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171941339) is benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C[Si](C)(C)c1cccc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LVUIKWKQWBIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3Si/c1-30(2,3)23-11-7-10-19(16-23)24(27)20-14-21-12-13-22(15-20)26(21)25(28)29-17-18-8-5-4-6-9-18/h4-11,16,20-22H,12-15,17H2,1-3H3.
What are the key properties of benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171941339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).