methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride

C15H23AsClNO2 — CID 87728774

IUPACmethyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C[As](C)CC2CCCN2)cc1.Cl
InChIInChI=1S/C15H22AsNO2.ClH/c1-16(11-14-4-3-9-17-14)10-12-5-7-13(8-6-12)15(18)19-2;/h5-8,14,17H,3-4,9-11H2,1-2H3;1H
InChIKeyUAGHSFTYSQVQPD-UHFFFAOYSA-N
MW359.73 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride

methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride (PubChem CID 87728774) has the molecular formula C15H23AsClNO2 and a molecular weight of 359.73 g/mol. Its IUPAC name is methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride
PubChem CID87728774
Molecular FormulaC15H23AsClNO2
Molecular Weight359.73 g/mol
Exact Mass359.06
IUPAC Namemethyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C[As](C)CC2CCCN2)cc1.Cl
InChIInChI=1S/C15H22AsNO2.ClH/c1-16(11-14-4-3-9-17-14)10-12-5-7-13(8-6-12)15(18)19-2;/h5-8,14,17H,3-4,9-11H2,1-2H3;1H
InChIKeyUAGHSFTYSQVQPD-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate
CID 87729043
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanone
CID 79537623
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673725
methyl 4-[methyl(pyrrolidin-2-yl)amino]benzoate
CID 69333583
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride
CID 158995098
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride (CID 87728774) is methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(C[As](C)CC2CCCN2)cc1.Cl.
What is the InChIKey of methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride?
The InChIKey is UAGHSFTYSQVQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22AsNO2.ClH/c1-16(11-14-4-3-9-17-14)10-12-5-7-13(8-6-12)15(18)19-2;/h5-8,14,17H,3-4,9-11H2,1-2H3;1H.
What are the key properties of methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride?
methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride has a molecular weight of 359.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 87728774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).