2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H14BrNO4 — CID 102657591

IUPAC2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H14BrNO4/c1-13(19-6-11(16)17)7-15(8-13)12(18)9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyWHGNBXKVSBYKSY-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.76
Rot. Bonds4

About 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657591) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657591
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H14BrNO4/c1-13(19-6-11(16)17)7-15(8-13)12(18)9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyWHGNBXKVSBYKSY-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658189
2-[3-methyl-1-(1-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyacetic acid
CID 103117253
2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid
CID 102657096
2-[3-methyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102657522
2-[3-methyl-1-(4-methylthiophene-3-carbonyl)azetidin-3-yl]oxyacetic acid
CID 102657658
2-[1-(2-ethylfuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 114102920
2-[1-(1,3-dimethylpyrazole-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102801376
2-[1-[2-(4-hydroxyphenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657616
2-[1-(1-cyclobutylpyrrole-2-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657589
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 106670657
2-[1-(3,6-dichloropyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657196
2-[1-(3-bromophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657759

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657591) is 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is WHGNBXKVSBYKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-13(19-6-11(16)17)7-15(8-13)12(18)9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 328.16 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).