methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate

C23H29FN2O3Si — CID 123509914

IUPACmethyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)C2C[Si](C)(C)CN2)C(C)c2ccccc2F)cc1
InChIInChI=1S/C23H29FN2O3Si/c1-16(19-7-5-6-8-20(19)24)26(22(27)21-14-30(3,4)15-25-21)13-17-9-11-18(12-10-17)23(28)29-2/h5-12,16,21,25H,13-15H2,1-4H3
InChIKeyVWSUELDOBLDKKT-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.92
Rot. Bonds6

About methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate

methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate (PubChem CID 123509914) has the molecular formula C23H29FN2O3Si and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate
PubChem CID123509914
Molecular FormulaC23H29FN2O3Si
Molecular Weight428.58 g/mol
Exact Mass428.19
IUPAC Namemethyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)C2C[Si](C)(C)CN2)C(C)c2ccccc2F)cc1
InChIInChI=1S/C23H29FN2O3Si/c1-16(19-7-5-6-8-20(19)24)26(22(27)21-14-30(3,4)15-25-21)13-17-9-11-18(12-10-17)23(28)29-2/h5-12,16,21,25H,13-15H2,1-4H3
InChIKeyVWSUELDOBLDKKT-UHFFFAOYSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate (CID 123509914) is methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)C2C[Si](C)(C)CN2)C(C)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate?
The InChIKey is VWSUELDOBLDKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3Si/c1-16(19-7-5-6-8-20(19)24)26(22(27)21-14-30(3,4)15-25-21)13-17-9-11-18(12-10-17)23(28)29-2/h5-12,16,21,25H,13-15H2,1-4H3.
What are the key properties of methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate?
methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate has a molecular weight of 428.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,3-dimethyl-1,3-azasilolidine-5-carbonyl)-[1-(2-fluorophenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 123509914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).