(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid

C12H13BrO3 — CID 67311252

IUPAC(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCO[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c13-9-5-3-8(4-6-9)11-10(12(14)15)2-1-7-16-11/h3-6,10-11H,1-2,7H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyKZJJDMRLNYBGLU-MNOVXSKESA-N
MW285.14 g/mol
LogP3.00
Rot. Bonds2

About (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid

(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid (PubChem CID 67311252) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
PubChem CID67311252
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCO[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c13-9-5-3-8(4-6-9)11-10(12(14)15)2-1-7-16-11/h3-6,10-11H,1-2,7H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyKZJJDMRLNYBGLU-MNOVXSKESA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid (CID 67311252) is (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid is O=C(O)[C@@H]1CCCO[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid?
The InChIKey is KZJJDMRLNYBGLU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13BrO3/c13-9-5-3-8(4-6-9)11-10(12(14)15)2-1-7-16-11/h3-6,10-11H,1-2,7H2,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid?
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 67311252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).