4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid

C14H18N2O3 — CID 116676938

IUPAC4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)C1CNC1
InChIInChI=1S/C14H18N2O3/c1-9(12-7-15-8-12)13(17)16-6-10-2-4-11(5-3-10)14(18)19/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVPHGVBWAPGWHIZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.86
Rot. Bonds5

About 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid

4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid (PubChem CID 116676938) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
PubChem CID116676938
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)C1CNC1
InChIInChI=1S/C14H18N2O3/c1-9(12-7-15-8-12)13(17)16-6-10-2-4-11(5-3-10)14(18)19/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVPHGVBWAPGWHIZ-UHFFFAOYSA-N
XLogP0.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid (CID 116676938) is 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid is CC(C(=O)NCc1ccc(C(=O)O)cc1)C1CNC1.
What is the InChIKey of 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid?
The InChIKey is VPHGVBWAPGWHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(12-7-15-8-12)13(17)16-6-10-2-4-11(5-3-10)14(18)19/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid?
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 116676938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).