2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid

C13H13Br2NO3 — CID 114022552

IUPAC2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C13H13Br2NO3/c1-7(13(18)19)9-5-16(6-9)12(17)8-2-10(14)4-11(15)3-8/h2-4,7,9H,5-6H2,1H3,(H,18,19)
InChIKeyZAGWJMWIOUYZJE-UHFFFAOYSA-N
MW391.06 g/mol
LogP3.00
Rot. Bonds3

About 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid

2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 114022552) has the molecular formula C13H13Br2NO3 and a molecular weight of 391.06 g/mol. Its IUPAC name is 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
PubChem CID114022552
Molecular FormulaC13H13Br2NO3
Molecular Weight391.06 g/mol
Exact Mass388.93
IUPAC Name2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C13H13Br2NO3/c1-7(13(18)19)9-5-16(6-9)12(17)8-2-10(14)4-11(15)3-8/h2-4,7,9H,5-6H2,1H3,(H,18,19)
InChIKeyZAGWJMWIOUYZJE-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814
2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 107729488
2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101
(3,5-dibromophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113349768
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361
2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825
2-[1-(4-acetamidobenzoyl)azetidin-3-yl]propanoic acid
CID 116680919
2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681152
2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681043
2-[1-(2-chloro-5-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 106500416
2-[1-(6-oxo-1H-pyridine-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681235
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid (CID 114022552) is 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2cc(Br)cc(Br)c2)C1.
What is the InChIKey of 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is ZAGWJMWIOUYZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3/c1-7(13(18)19)9-5-16(6-9)12(17)8-2-10(14)4-11(15)3-8/h2-4,7,9H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 391.06 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 114022552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).