methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate

C21H29BFNO4 — CID 171114046

IUPACmethyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCNCC2)cc1
InChIInChI=1S/C21H29BFNO4/c1-20(2)21(3,4)28-22(27-20)18(23)17(15-10-12-24-13-11-15)14-6-8-16(9-7-14)19(25)26-5/h6-9,15,24H,10-13H2,1-5H3
InChIKeyKQPXOKHJBSYPOD-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate

methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate (PubChem CID 171114046) has the molecular formula C21H29BFNO4 and a molecular weight of 389.28 g/mol. Its IUPAC name is methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
PubChem CID171114046
Molecular FormulaC21H29BFNO4
Molecular Weight389.28 g/mol
Exact Mass389.22
IUPAC Namemethyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCNCC2)cc1
InChIInChI=1S/C21H29BFNO4/c1-20(2)21(3,4)28-22(27-20)18(23)17(15-10-12-24-13-11-15)14-6-8-16(9-7-14)19(25)26-5/h6-9,15,24H,10-13H2,1-5H3
InChIKeyKQPXOKHJBSYPOD-UHFFFAOYSA-N
XLogP3.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590
2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114087
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114034
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 4-(4-methylpiperidin-4-yl)oxybenzoate
CID 117053542
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate (CID 171114046) is methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate is COC(=O)c1ccc(C(=C(F)B2OC(C)(C)C(C)(C)O2)C2CCNCC2)cc1.
What is the InChIKey of methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
The InChIKey is KQPXOKHJBSYPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BFNO4/c1-20(2)21(3,4)28-22(27-20)18(23)17(15-10-12-24-13-11-15)14-6-8-16(9-7-14)19(25)26-5/h6-9,15,24H,10-13H2,1-5H3.
What are the key properties of methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate has a molecular weight of 389.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate is sourced from PubChem (CID 171114046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).