3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid

C15H20N3O3+ — CID 175778778

IUPAC3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid
SMILESCn1c2ccccc2c(OCCC(=O)O)[n+]1CC1CNC1
InChIInChI=1S/C15H19N3O3/c1-17-13-5-3-2-4-12(13)15(21-7-6-14(19)20)18(17)10-11-8-16-9-11/h2-5,11,16H,6-10H2,1H3/p+1
InChIKeyPVECSRHHRDESSS-UHFFFAOYSA-O
MW290.34 g/mol
LogP0.54
Rot. Bonds6

About 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid

3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid (PubChem CID 175778778) has the molecular formula C15H20N3O3+ and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid
PubChem CID175778778
Molecular FormulaC15H20N3O3+
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid
SMILESCn1c2ccccc2c(OCCC(=O)O)[n+]1CC1CNC1
InChIInChI=1S/C15H19N3O3/c1-17-13-5-3-2-4-12(13)15(21-7-6-14(19)20)18(17)10-11-8-16-9-11/h2-5,11,16H,6-10H2,1H3/p+1
InChIKeyPVECSRHHRDESSS-UHFFFAOYSA-O
XLogP0.54
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid?
The IUPAC name of 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid (CID 175778778) is 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid.
What is the SMILES notation for 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid?
The canonical SMILES for 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid is Cn1c2ccccc2c(OCCC(=O)O)[n+]1CC1CNC1.
What is the InChIKey of 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid?
The InChIKey is PVECSRHHRDESSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N3O3/c1-17-13-5-3-2-4-12(13)15(21-7-6-14(19)20)18(17)10-11-8-16-9-11/h2-5,11,16H,6-10H2,1H3/p+1.
What are the key properties of 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid?
3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid has a molecular weight of 290.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid is sourced from PubChem (CID 175778778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).