methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate

C14H21BO5 — CID 166099273

IUPACmethyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)o1
InChIInChI=1S/C14H21BO5/c1-13(2)14(3,4)20-15(19-13)11-8-6-10(18-11)7-9-12(16)17-5/h6,8H,7,9H2,1-5H3
InChIKeyCSPNCTHPPFRRBW-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.68
Rot. Bonds4

About methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate

methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate (PubChem CID 166099273) has the molecular formula C14H21BO5 and a molecular weight of 280.13 g/mol. Its IUPAC name is methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
PubChem CID166099273
Molecular FormulaC14H21BO5
Molecular Weight280.13 g/mol
Exact Mass280.15
IUPAC Namemethyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)o1
InChIInChI=1S/C14H21BO5/c1-13(2)14(3,4)20-15(19-13)11-8-6-10(18-11)7-9-12(16)17-5/h6,8H,7,9H2,1-5H3
InChIKeyCSPNCTHPPFRRBW-UHFFFAOYSA-N
XLogP1.68
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.68
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-(5-methoxyfuran-2-yl)propanoate
CID 13149551
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
methyl 3-(5-tert-butylfuran-2-yl)propanoate
CID 100938880
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
CID 125180268
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 46739337
methyl 3-[5-(2-methylcyclopropyl)furan-2-yl]propanoate
CID 112723028
methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 175753270
methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate
CID 59525499
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 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 53436917
methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate
CID 133058479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate?
The IUPAC name of methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate (CID 166099273) is methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate is COC(=O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)o1.
What is the InChIKey of methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate?
The InChIKey is CSPNCTHPPFRRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO5/c1-13(2)14(3,4)20-15(19-13)11-8-6-10(18-11)7-9-12(16)17-5/h6,8H,7,9H2,1-5H3.
What are the key properties of methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate?
methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate has a molecular weight of 280.13 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate is sourced from PubChem (CID 166099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).