2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H18N2O4 — CID 102659192

IUPAC2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)N2CC=CCC2)C1
InChIInChI=1S/C12H18N2O4/c1-12(18-7-10(15)16)8-14(9-12)11(17)13-5-3-2-4-6-13/h2-3H,4-9H2,1H3,(H,15,16)
InChIKeyKGDYLQQRJNLQOG-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.54
Rot. Bonds3

About 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659192) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659192
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)N2CC=CCC2)C1
InChIInChI=1S/C12H18N2O4/c1-12(18-7-10(15)16)8-14(9-12)11(17)13-5-3-2-4-6-13/h2-3H,4-9H2,1H3,(H,15,16)
InChIKeyKGDYLQQRJNLQOG-UHFFFAOYSA-N
XLogP0.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102659192) is 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)N2CC=CCC2)C1.
What is the InChIKey of 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is KGDYLQQRJNLQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(18-7-10(15)16)8-14(9-12)11(17)13-5-3-2-4-6-13/h2-3H,4-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dihydro-2H-pyridine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).