2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H19N3O3 — CID 102659372

IUPAC2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCn1cncc1CN1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H19N3O3/c1-3-15-9-13-4-10(15)5-14-7-12(2,8-14)18-6-11(16)17/h4,9H,3,5-8H2,1-2H3,(H,16,17)
InChIKeyNJCHVZZYINTWLH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.58
Rot. Bonds6

About 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659372) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659372
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCn1cncc1CN1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H19N3O3/c1-3-15-9-13-4-10(15)5-14-7-12(2,8-14)18-6-11(16)17/h4,9H,3,5-8H2,1-2H3,(H,16,17)
InChIKeyNJCHVZZYINTWLH-UHFFFAOYSA-N
XLogP0.58
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659372) is 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is CCn1cncc1CN1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is NJCHVZZYINTWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-15-9-13-4-10(15)5-14-7-12(2,8-14)18-6-11(16)17/h4,9H,3,5-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 253.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).