(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid

C12H13BrO4 — CID 104875531

IUPAC(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
SMILESC[C@@H](OCC1Cc2cc(Br)ccc2O1)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(12(14)15)16-6-10-5-8-4-9(13)2-3-11(8)17-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t7-,10?/m1/s1
InChIKeyQCZUSFIQMYWXNP-PVSHWOEXSA-N
MW301.14 g/mol
LogP2.24
Rot. Bonds4

About (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid

(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid (PubChem CID 104875531) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
PubChem CID104875531
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
SMILESC[C@@H](OCC1Cc2cc(Br)ccc2O1)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(12(14)15)16-6-10-5-8-4-9(13)2-3-11(8)17-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t7-,10?/m1/s1
InChIKeyQCZUSFIQMYWXNP-PVSHWOEXSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
CID 66359974
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 105352678
2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362523
CID 174092443
CID 174092443
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785203
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
CID 66364945
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid (CID 104875531) is (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid is C[C@@H](OCC1Cc2cc(Br)ccc2O1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
The InChIKey is QCZUSFIQMYWXNP-PVSHWOEXSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(12(14)15)16-6-10-5-8-4-9(13)2-3-11(8)17-10/h2-4,7,10H,5-6H2,1H3,(H,14,15)/t7-,10?/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid?
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid is sourced from PubChem (CID 104875531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).