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

C16H27NO4 — CID 102657121

IUPAC2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CCCC2CCCCC2)C1
InChIInChI=1S/C16H27NO4/c1-16(21-10-15(19)20)11-17(12-16)14(18)9-5-8-13-6-3-2-4-7-13/h13H,2-12H2,1H3,(H,19,20)
InChIKeyKFJMZSBHMMCYTL-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.44
Rot. Bonds7

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

2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657121) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657121
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CCCC2CCCCC2)C1
InChIInChI=1S/C16H27NO4/c1-16(21-10-15(19)20)11-17(12-16)14(18)9-5-8-13-6-3-2-4-7-13/h13H,2-12H2,1H3,(H,19,20)
InChIKeyKFJMZSBHMMCYTL-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657121) is 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)CCCC2CCCCC2)C1.
What is the InChIKey of 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is KFJMZSBHMMCYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(21-10-15(19)20)11-17(12-16)14(18)9-5-8-13-6-3-2-4-7-13/h13H,2-12H2,1H3,(H,19,20).
What are the key properties of 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 297.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).