[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid

C10H17BO5 — CID 174151581

IUPAC[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid
SMILESCCOC(=O)C1=C(B(O)O)[C@H](C)C(C)(C)O1
InChIInChI=1S/C10H17BO5/c1-5-15-9(12)8-7(11(13)14)6(2)10(3,4)16-8/h6,13-14H,5H2,1-4H3/t6-/m0/s1
InChIKeyGFYUXDSXTJCHFZ-LURJTMIESA-N
MW228.05 g/mol
LogP0.26
Rot. Bonds3

About [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid

[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid (PubChem CID 174151581) has the molecular formula C10H17BO5 and a molecular weight of 228.05 g/mol. Its IUPAC name is [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid.

Molecular Properties

Compound Name[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid
PubChem CID174151581
Molecular FormulaC10H17BO5
Molecular Weight228.05 g/mol
Exact Mass228.12
IUPAC Name[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid
SMILESCCOC(=O)C1=C(B(O)O)[C@H](C)C(C)(C)O1
InChIInChI=1S/C10H17BO5/c1-5-15-9(12)8-7(11(13)14)6(2)10(3,4)16-8/h6,13-14H,5H2,1-4H3/t6-/m0/s1
InChIKeyGFYUXDSXTJCHFZ-LURJTMIESA-N
XLogP0.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
ethyl (2R)-2,3-dimethyl-2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175537772
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
CID 90181228
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 11035552
3-ethoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 139783356
ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 132839216
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
2,5-bis(ethoxycarbonyl)furan-3,4-diolate
CID 3453861
ethyl 2-methyl-2,3-dihydrofuran-5-carboxylate;methanol
CID 176996283

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid?
The IUPAC name of [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid (CID 174151581) is [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid.
What is the SMILES notation for [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid?
The canonical SMILES for [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid is CCOC(=O)C1=C(B(O)O)[C@H](C)C(C)(C)O1.
What is the InChIKey of [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid?
The InChIKey is GFYUXDSXTJCHFZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H17BO5/c1-5-15-9(12)8-7(11(13)14)6(2)10(3,4)16-8/h6,13-14H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid?
[(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid has a molecular weight of 228.05 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-ethoxycarbonyl-2,2,3-trimethyl-3H-furan-4-yl]boronic acid is sourced from PubChem (CID 174151581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).