3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid

C13H15BrN2O3 — CID 116678580

IUPAC3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid
SMILESCC(C(=O)Nc1cc(Br)cc(C(=O)O)c1)C1CNC1
InChIInChI=1S/C13H15BrN2O3/c1-7(9-5-15-6-9)12(17)16-11-3-8(13(18)19)2-10(14)4-11/h2-4,7,9,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyIZANGIAKRHCAKE-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.94
Rot. Bonds4

About 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid

3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid (PubChem CID 116678580) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid.

Molecular Properties

Compound Name3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid
PubChem CID116678580
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid
SMILESCC(C(=O)Nc1cc(Br)cc(C(=O)O)c1)C1CNC1
InChIInChI=1S/C13H15BrN2O3/c1-7(9-5-15-6-9)12(17)16-11-3-8(13(18)19)2-10(14)4-11/h2-4,7,9,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyIZANGIAKRHCAKE-UHFFFAOYSA-N
XLogP1.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883
2-(azetidin-3-yl)-N-(2,4-dibromophenyl)propanamide
CID 116675274
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
2-(azetidin-3-yl)-N-[4-(propanoylamino)phenyl]propanamide
CID 116675582
2-(azetidin-3-yl)-N-(4-phenylphenyl)propanamide
CID 116675538
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl N-[4-[2-(azetidin-3-yl)propanoylamino]phenyl]carbamate
CID 116675796
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
2-(azetidin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 116677234
2-(azetidin-3-yl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 116676043
5-[2-(azetidin-3-yl)propanoylamino]-2-fluorobenzamide
CID 116675472
2-(azetidin-3-yl)-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 116677263

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid?
The IUPAC name of 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid (CID 116678580) is 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid.
What is the SMILES notation for 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid?
The canonical SMILES for 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid is CC(C(=O)Nc1cc(Br)cc(C(=O)O)c1)C1CNC1.
What is the InChIKey of 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid?
The InChIKey is IZANGIAKRHCAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-7(9-5-15-6-9)12(17)16-11-3-8(13(18)19)2-10(14)4-11/h2-4,7,9,15H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid?
3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-yl)propanoylamino]-5-bromobenzoic acid is sourced from PubChem (CID 116678580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).