methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate

C15H18BFO4 — CID 89298556

IUPACmethyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate
SMILESC=C1OB(c2ccc(F)c(CCC(=O)OC)c2)OC1(C)C
InChIInChI=1S/C15H18BFO4/c1-10-15(2,3)21-16(20-10)12-6-7-13(17)11(9-12)5-8-14(18)19-4/h6-7,9H,1,5,8H2,2-4H3
InChIKeyMDJITWFPQADKBW-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate

methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate (PubChem CID 89298556) has the molecular formula C15H18BFO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate
PubChem CID89298556
Molecular FormulaC15H18BFO4
Molecular Weight292.12 g/mol
Exact Mass292.13
IUPAC Namemethyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate
SMILESC=C1OB(c2ccc(F)c(CCC(=O)OC)c2)OC1(C)C
InChIInChI=1S/C15H18BFO4/c1-10-15(2,3)21-16(20-10)12-6-7-13(17)11(9-12)5-8-14(18)19-4/h6-7,9H,1,5,8H2,2-4H3
InChIKeyMDJITWFPQADKBW-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 89451321
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 70356259
1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole
CID 67814360
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
CID 67952215
2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88553179
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052
methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate
CID 69218878
methyl 3-(2-cyclopropyl-4-fluoro-3-methoxyphenyl)propanoate
CID 140666165
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate?
The IUPAC name of methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate (CID 89298556) is methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate.
What is the SMILES notation for methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate?
The canonical SMILES for methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate is C=C1OB(c2ccc(F)c(CCC(=O)OC)c2)OC1(C)C.
What is the InChIKey of methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate?
The InChIKey is MDJITWFPQADKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFO4/c1-10-15(2,3)21-16(20-10)12-6-7-13(17)11(9-12)5-8-14(18)19-4/h6-7,9H,1,5,8H2,2-4H3.
What are the key properties of methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate?
methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate has a molecular weight of 292.12 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate is sourced from PubChem (CID 89298556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).