2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid

C13H14BrNO4 — CID 107729488

IUPAC2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cc(Br)ccc2O)C1
InChIInChI=1S/C13H14BrNO4/c1-7(13(18)19)8-5-15(6-8)12(17)10-4-9(14)2-3-11(10)16/h2-4,7-8,16H,5-6H2,1H3,(H,18,19)
InChIKeyZUYGVNQIAXRQAO-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.95
Rot. Bonds3

About 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid

2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 107729488) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
PubChem CID107729488
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cc(Br)ccc2O)C1
InChIInChI=1S/C13H14BrNO4/c1-7(13(18)19)8-5-15(6-8)12(17)10-4-9(14)2-3-11(10)16/h2-4,7-8,16H,5-6H2,1H3,(H,18,19)
InChIKeyZUYGVNQIAXRQAO-UHFFFAOYSA-N
XLogP1.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(5-chloro-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680916
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552
2-[1-(2-chloro-5-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 106500416
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
1-(5-bromo-2-hydroxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 47142739
2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
CID 116680869
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid (CID 107729488) is 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2cc(Br)ccc2O)C1.
What is the InChIKey of 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is ZUYGVNQIAXRQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-7(13(18)19)8-5-15(6-8)12(17)10-4-9(14)2-3-11(10)16/h2-4,7-8,16H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 328.16 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 107729488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).