1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid

C12H12BrNO4 — CID 115368654

IUPAC1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C12H12BrNO4/c1-18-10-4-8(13)2-3-9(10)11(15)14-5-7(6-14)12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyRAALSEUXULTGGC-UHFFFAOYSA-N
MW314.13 g/mol
LogP1.61
Rot. Bonds3

About 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid

1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid (PubChem CID 115368654) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
PubChem CID115368654
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C12H12BrNO4/c1-18-10-4-8(13)2-3-9(10)11(15)14-5-7(6-14)12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyRAALSEUXULTGGC-UHFFFAOYSA-N
XLogP1.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
CID 120747843
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113295957
(4-bromo-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 78987895
(4-bromo-2-methoxyphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 78988641
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid (CID 115368654) is 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid is COc1cc(Br)ccc1C(=O)N1CC(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid?
The InChIKey is RAALSEUXULTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-18-10-4-8(13)2-3-9(10)11(15)14-5-7(6-14)12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid?
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 115368654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).