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

C13H15ClN2O3 — CID 116675875

IUPAC5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid
SMILESCC(C(=O)Nc1ccc(Cl)c(C(=O)O)c1)C1CNC1
InChIInChI=1S/C13H15ClN2O3/c1-7(8-5-15-6-8)12(17)16-9-2-3-11(14)10(4-9)13(18)19/h2-4,7-8,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyXWGQBUFVVBBWNA-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.83
Rot. Bonds4

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

5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid (PubChem CID 116675875) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid
PubChem CID116675875
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid
SMILESCC(C(=O)Nc1ccc(Cl)c(C(=O)O)c1)C1CNC1
InChIInChI=1S/C13H15ClN2O3/c1-7(8-5-15-6-8)12(17)16-9-2-3-11(14)10(4-9)13(18)19/h2-4,7-8,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyXWGQBUFVVBBWNA-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-yl)-N-(3-chloro-4-nitrophenyl)propanamide
CID 116678757
N-(4-acetamidophenyl)-2-(azetidin-3-yl)propanamide
CID 116674626
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315
5-[2-(azetidin-3-yl)propanoylamino]-2-fluorobenzamide
CID 116675472
2-(azetidin-3-yl)-N-(4-phenylphenyl)propanamide
CID 116675538
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
methyl N-[4-[2-(azetidin-3-yl)propanoylamino]phenyl]carbamate
CID 116675796
2-chloro-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195612
2-(azetidin-3-yl)-N-[4-(propanoylamino)phenyl]propanamide
CID 116675582
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
2-(azetidin-3-yl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 116676043

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid (CID 116675875) is 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid is CC(C(=O)Nc1ccc(Cl)c(C(=O)O)c1)C1CNC1.
What is the InChIKey of 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid?
The InChIKey is XWGQBUFVVBBWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7(8-5-15-6-8)12(17)16-9-2-3-11(14)10(4-9)13(18)19/h2-4,7-8,15H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid?
5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid has a molecular weight of 282.73 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 116675875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).