methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C15H21BFNO4 — CID 170816557

IUPACmethyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cncc(F)c1
InChIInChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)12(7-13(19)20-5)10-6-11(17)9-18-8-10/h6,8-9,12H,7H2,1-5H3
InChIKeyPDTLDQWTJYDPRI-UHFFFAOYSA-N
MW309.15 g/mol
LogP2.50
Rot. Bonds4

About methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816557) has the molecular formula C15H21BFNO4 and a molecular weight of 309.15 g/mol. Its IUPAC name is methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816557
Molecular FormulaC15H21BFNO4
Molecular Weight309.15 g/mol
Exact Mass309.15
IUPAC Namemethyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cncc(F)c1
InChIInChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)12(7-13(19)20-5)10-6-11(17)9-18-8-10/h6,8-9,12H,7H2,1-5H3
InChIKeyPDTLDQWTJYDPRI-UHFFFAOYSA-N
XLogP2.50
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methylimidazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816497
methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816587
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
methyl 3-(4-bromo-2-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816357
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247
methyl 3-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816452
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
methyl 3-(3-fluoro-2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816341
ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate
CID 170816631
methyl 3-(2-bromo-6-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816356

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816557) is methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1cncc(F)c1.
What is the InChIKey of methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is PDTLDQWTJYDPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)12(7-13(19)20-5)10-6-11(17)9-18-8-10/h6,8-9,12H,7H2,1-5H3.
What are the key properties of methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 309.15 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).