ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate

C11H15BrO4 — CID 134965097

IUPACethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1(Br)CC2C=CC1O2
InChIInChI=1S/C11H15BrO4/c1-2-15-10(14)5-8(13)11(12)6-7-3-4-9(11)16-7/h3-4,7-9,13H,2,5-6H2,1H3
InChIKeyTYFLVDAWPUCHAV-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.16
Rot. Bonds4

About ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate

ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate (PubChem CID 134965097) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate
PubChem CID134965097
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Nameethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)C1(Br)CC2C=CC1O2
InChIInChI=1S/C11H15BrO4/c1-2-15-10(14)5-8(13)11(12)6-7-3-4-9(11)16-7/h3-4,7-9,13H,2,5-6H2,1H3
InChIKeyTYFLVDAWPUCHAV-UHFFFAOYSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-(4,5-difluoro-2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 142694574
ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 69022087
ethyl 3-hydroxy-4-[(5-oxopyrrolidin-3-yl)amino]butanoate
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ethyl 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-hydroxybutanoate
CID 103251512
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
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CID 67825631
ethyl 3-(1-adamantyl)-3-ethoxypropanoate
CID 57132141
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
ethyl 3-hydroxy-4-[(1-methylcyclopropyl)amino]butanoate
CID 103263974

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate?
The IUPAC name of ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate (CID 134965097) is ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate is CCOC(=O)CC(O)C1(Br)CC2C=CC1O2.
What is the InChIKey of ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate?
The InChIKey is TYFLVDAWPUCHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-2-15-10(14)5-8(13)11(12)6-7-3-4-9(11)16-7/h3-4,7-9,13H,2,5-6H2,1H3.
What are the key properties of ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate?
ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate has a molecular weight of 291.14 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 134965097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).