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

C11H12BrNO4 — CID 123431430

IUPAC3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid
SMILESCOc1cc(Br)ccc1OC1CN(C(=O)O)C1
InChIInChI=1S/C11H12BrNO4/c1-16-10-4-7(12)2-3-9(10)17-8-5-13(6-8)11(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyGEPSSWGFKGUTLP-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.20
Rot. Bonds3

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

3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid (PubChem CID 123431430) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid
PubChem CID123431430
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid
SMILESCOc1cc(Br)ccc1OC1CN(C(=O)O)C1
InChIInChI=1S/C11H12BrNO4/c1-16-10-4-7(12)2-3-9(10)17-8-5-13(6-8)11(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyGEPSSWGFKGUTLP-UHFFFAOYSA-N
XLogP2.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(5-chloro-2-methoxyphenyl)-[3-(2-methoxyphenoxy)azetidin-1-yl]methanone
CID 70713898
2-(4-bromo-2-methoxyphenoxy)-1-cyclopropylethanone
CID 58579838
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 122249894
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
3-amino-1-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-one
CID 117415452
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
5-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117489524

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid (CID 123431430) is 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid is COc1cc(Br)ccc1OC1CN(C(=O)O)C1.
What is the InChIKey of 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid?
The InChIKey is GEPSSWGFKGUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-16-10-4-7(12)2-3-9(10)17-8-5-13(6-8)11(14)15/h2-4,8H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid?
3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid has a molecular weight of 302.12 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxyphenoxy)azetidine-1-carboxylic acid is sourced from PubChem (CID 123431430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).