(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid

C11H13BrO3 — CID 103548018

IUPAC(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
SMILESCc1cc(Br)ccc1O[C@H](C)CC(=O)O
InChIInChI=1S/C11H13BrO3/c1-7-5-9(12)3-4-10(7)15-8(2)6-11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyOOTOUUSQLJNSGU-MRVPVSSYSA-N
MW273.13 g/mol
LogP3.00
Rot. Bonds4

About (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid

(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid (PubChem CID 103548018) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
PubChem CID103548018
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
SMILESCc1cc(Br)ccc1O[C@H](C)CC(=O)O
InChIInChI=1S/C11H13BrO3/c1-7-5-9(12)3-4-10(7)15-8(2)6-11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyOOTOUUSQLJNSGU-MRVPVSSYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
CID 107722370
4-(4-bromo-2-methylphenoxy)pentan-1-amine
CID 63217030
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
4-(2,4-dibromophenoxy)pentanoic acid
CID 62214514
3-(2,4-dimethylphenoxy)butanamide
CID 82077472
3-(3-methyl-4-propan-2-yloxyphenyl)pentanoic acid
CID 112516192
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
2-(4-bromo-2-methylphenoxy)propanethioamide
CID 63216923

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid?
The IUPAC name of (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid (CID 103548018) is (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid.
What is the SMILES notation for (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid?
The canonical SMILES for (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid is Cc1cc(Br)ccc1O[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid?
The InChIKey is OOTOUUSQLJNSGU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-5-9(12)3-4-10(7)15-8(2)6-11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid?
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid has a molecular weight of 273.13 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-2-methylphenoxy)butanoic acid is sourced from PubChem (CID 103548018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).