2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H22N2O4 — CID 102658166

IUPAC2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCNC(C)CC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-4-13-9(2)5-10(15)14-7-12(3,8-14)18-6-11(16)17/h9,13H,4-8H2,1-3H3,(H,16,17)
InChIKeyGBXMSVLQWSYKCP-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.08
Rot. Bonds7

About 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658166) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658166
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCNC(C)CC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-4-13-9(2)5-10(15)14-7-12(3,8-14)18-6-11(16)17/h9,13H,4-8H2,1-3H3,(H,16,17)
InChIKeyGBXMSVLQWSYKCP-UHFFFAOYSA-N
XLogP0.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658166) is 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid is CCNC(C)CC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is GBXMSVLQWSYKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-13-9(2)5-10(15)14-7-12(3,8-14)18-6-11(16)17/h9,13H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 258.32 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(ethylamino)butanoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).