(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid

C14H19BrO3 — CID 118101243

IUPAC(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid
SMILESCCCCOC[C@H](C(=O)O)c1ccc(Br)cc1C
InChIInChI=1S/C14H19BrO3/c1-3-4-7-18-9-13(14(16)17)12-6-5-11(15)8-10(12)2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyRZCFKBFAHORFDR-ZDUSSCGKSA-N
MW315.21 g/mol
LogP3.74
Rot. Bonds7

About (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid

(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid (PubChem CID 118101243) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid
PubChem CID118101243
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid
SMILESCCCCOC[C@H](C(=O)O)c1ccc(Br)cc1C
InChIInChI=1S/C14H19BrO3/c1-3-4-7-18-9-13(14(16)17)12-6-5-11(15)8-10(12)2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyRZCFKBFAHORFDR-ZDUSSCGKSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83951936
[1-(4-bromo-2-methylphenyl)-2-propoxyethyl]hydrazine
CID 105321353
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
CID 107262525
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
CID 130429324
[(R)-(4-bromo-2-methylphenyl)-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
CID 130429567
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
CID 115839496
ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
CID 162468929

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid?
The IUPAC name of (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid (CID 118101243) is (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid.
What is the SMILES notation for (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid?
The canonical SMILES for (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid is CCCCOC[C@H](C(=O)O)c1ccc(Br)cc1C.
What is the InChIKey of (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid?
The InChIKey is RZCFKBFAHORFDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-3-4-7-18-9-13(14(16)17)12-6-5-11(15)8-10(12)2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid?
(2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid has a molecular weight of 315.21 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromo-2-methylphenyl)-3-butoxypropanoic acid is sourced from PubChem (CID 118101243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).