methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate

C17H24AsNO2 — CID 87729043

IUPACmethyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[As](C)C2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H24AsNO2/c1-18(14-9-15-7-8-16(10-14)19-15)11-12-3-5-13(6-4-12)17(20)21-2/h3-6,14-16,19H,7-11H2,1-2H3
InChIKeyWDHXEUWHJFBBIQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate

methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate (PubChem CID 87729043) has the molecular formula C17H24AsNO2 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate
PubChem CID87729043
Molecular FormulaC17H24AsNO2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Namemethyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[As](C)C2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H24AsNO2/c1-18(14-9-15-7-8-16(10-14)19-15)11-12-3-5-13(6-4-12)17(20)21-2/h3-6,14-16,19H,7-11H2,1-2H3
InChIKeyWDHXEUWHJFBBIQ-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
CID 118164177
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
CID 119967795
methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride
CID 87728774
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate?
The IUPAC name of methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate (CID 87729043) is methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate is COC(=O)c1ccc(C[As](C)C2CC3CCC(C2)N3)cc1.
What is the InChIKey of methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate?
The InChIKey is WDHXEUWHJFBBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24AsNO2/c1-18(14-9-15-7-8-16(10-14)19-15)11-12-3-5-13(6-4-12)17(20)21-2/h3-6,14-16,19H,7-11H2,1-2H3.
What are the key properties of methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate?
methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate has a molecular weight of 349.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate is sourced from PubChem (CID 87729043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).