2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid

C13H14BrNO3 — CID 81111025

IUPAC2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(Br)c(C(=O)N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C13H14BrNO3/c1-8-2-3-11(14)10(4-8)13(18)15-6-9(7-15)5-12(16)17/h2-4,9H,5-7H2,1H3,(H,16,17)
InChIKeyRAARXWJQUFIJTL-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.30
Rot. Bonds3

About 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid

2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid (PubChem CID 81111025) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
PubChem CID81111025
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
SMILESCc1ccc(Br)c(C(=O)N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C13H14BrNO3/c1-8-2-3-11(14)10(4-8)13(18)15-6-9(7-15)5-12(16)17/h2-4,9H,5-7H2,1H3,(H,16,17)
InChIKeyRAARXWJQUFIJTL-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid (CID 81111025) is 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid is Cc1ccc(Br)c(C(=O)N2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is RAARXWJQUFIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-2-3-11(14)10(4-8)13(18)15-6-9(7-15)5-12(16)17/h2-4,9H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid?
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 312.16 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 81111025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).