3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid

C12H14N2O3 — CID 71019621

IUPAC3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)cc1N1CCC1
InChIInChI=1S/C12H14N2O3/c1-13-11(15)9-4-3-8(12(16)17)7-10(9)14-5-2-6-14/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyHZMUXWYHCSVTSO-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.95
Rot. Bonds3

About 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid

3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid (PubChem CID 71019621) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid
PubChem CID71019621
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)cc1N1CCC1
InChIInChI=1S/C12H14N2O3/c1-13-11(15)9-4-3-8(12(16)17)7-10(9)14-5-2-6-14/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyHZMUXWYHCSVTSO-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
5-amino-2-(azepan-1-yl)-N-methylbenzamide
CID 100651466
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
CID 506096
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 81151366
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
N-methyl-5-pyridin-4-yl-2-pyrrolidin-1-ylbenzamide
CID 166683376

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid?
The IUPAC name of 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid (CID 71019621) is 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(C(=O)O)cc1N1CCC1.
What is the InChIKey of 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid?
The InChIKey is HZMUXWYHCSVTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-11(15)9-4-3-8(12(16)17)7-10(9)14-5-2-6-14/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid?
3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-4-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 71019621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).