ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate

C14H15BFN3O2 — CID 137160921

IUPACethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate
SMILESCCOC(=O)CCN=C1c2cccn2B(F)n2cccc21
InChIInChI=1S/C14H15BFN3O2/c1-2-21-13(20)7-8-17-14-11-5-3-9-18(11)15(16)19-10-4-6-12(14)19/h3-6,9-10H,2,7-8H2,1H3
InChIKeyJONSIJIYZZALKY-UHFFFAOYSA-N
MW287.10 g/mol
LogP1.74
Rot. Bonds4

About ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate

ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate (PubChem CID 137160921) has the molecular formula C14H15BFN3O2 and a molecular weight of 287.10 g/mol. Its IUPAC name is ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate
PubChem CID137160921
Molecular FormulaC14H15BFN3O2
Molecular Weight287.10 g/mol
Exact Mass287.12
IUPAC Nameethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate
SMILESCCOC(=O)CCN=C1c2cccn2B(F)n2cccc21
InChIInChI=1S/C14H15BFN3O2/c1-2-21-13(20)7-8-17-14-11-5-3-9-18(11)15(16)19-10-4-6-12(14)19/h3-6,9-10H,2,7-8H2,1H3
InChIKeyJONSIJIYZZALKY-UHFFFAOYSA-N
XLogP1.74
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate?
The IUPAC name of ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate (CID 137160921) is ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate is CCOC(=O)CCN=C1c2cccn2B(F)n2cccc21.
What is the InChIKey of ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate?
The InChIKey is JONSIJIYZZALKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BFN3O2/c1-2-21-13(20)7-8-17-14-11-5-3-9-18(11)15(16)19-10-4-6-12(14)19/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate?
ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate has a molecular weight of 287.10 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluoro-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)amino]propanoate is sourced from PubChem (CID 137160921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).