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

C15H27NO3 — CID 102659847

IUPAC2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCC1CCCC(N2CC(C)(OCC(=O)O)C2)CC1
InChIInChI=1S/C15H27NO3/c1-3-12-5-4-6-13(8-7-12)16-10-15(2,11-16)19-9-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyBLKFZOXXQLEWGS-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.52
Rot. Bonds5

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

2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659847) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659847
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCC1CCCC(N2CC(C)(OCC(=O)O)C2)CC1
InChIInChI=1S/C15H27NO3/c1-3-12-5-4-6-13(8-7-12)16-10-15(2,11-16)19-9-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyBLKFZOXXQLEWGS-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102659847) is 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid is CCC1CCCC(N2CC(C)(OCC(=O)O)C2)CC1.
What is the InChIKey of 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is BLKFZOXXQLEWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-12-5-4-6-13(8-7-12)16-10-15(2,11-16)19-9-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 269.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethylcycloheptyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).