(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid

C7H6BrFO3 — CID 137357807

IUPAC(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Br)[C@H]2O[C@@H]1C[C@H]2F
InChIInChI=1S/C7H6BrFO3/c8-5-4(7(10)11)3-1-2(9)6(5)12-3/h2-3,6H,1H2,(H,10,11)/t2-,3-,6+/m1/s1
InChIKeyPAZPEPIATRCIIF-SAMGZKJBSA-N
MW237.02 g/mol
LogP1.23
Rot. Bonds1

About (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid

(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 137357807) has the molecular formula C7H6BrFO3 and a molecular weight of 237.02 g/mol. Its IUPAC name is (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID137357807
Molecular FormulaC7H6BrFO3
Molecular Weight237.02 g/mol
Exact Mass235.95
IUPAC Name(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(Br)[C@H]2O[C@@H]1C[C@H]2F
InChIInChI=1S/C7H6BrFO3/c8-5-4(7(10)11)3-1-2(9)6(5)12-3/h2-3,6H,1H2,(H,10,11)/t2-,3-,6+/m1/s1
InChIKeyPAZPEPIATRCIIF-SAMGZKJBSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.02
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 148854173
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CID 148854174
CID 148854174
CID 151423291
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CID 118510634
CID 118510634
CID 118510773
CID 118510773
CID 118518881
CID 118518881
CID 137357649
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CID 142490108
CID 142490108

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 137357807) is (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(Br)[C@H]2O[C@@H]1C[C@H]2F.
What is the InChIKey of (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is PAZPEPIATRCIIF-SAMGZKJBSA-N. The full InChI is InChI=1S/C7H6BrFO3/c8-5-4(7(10)11)3-1-2(9)6(5)12-3/h2-3,6H,1H2,(H,10,11)/t2-,3-,6+/m1/s1.
What are the key properties of (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 237.02 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 137357807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).