2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid

C13H23NO4 — CID 117168680

IUPAC2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
SMILESCCN1CCC(CC2OCC(CC(=O)O)O2)CC1
InChIInChI=1S/C13H23NO4/c1-2-14-5-3-10(4-6-14)7-13-17-9-11(18-13)8-12(15)16/h10-11,13H,2-9H2,1H3,(H,15,16)
InChIKeyBLLNHZXFYLJXGS-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid

2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168680) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168680
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
SMILESCCN1CCC(CC2OCC(CC(=O)O)O2)CC1
InChIInChI=1S/C13H23NO4/c1-2-14-5-3-10(4-6-14)7-13-17-9-11(18-13)8-12(15)16/h10-11,13H,2-9H2,1H3,(H,15,16)
InChIKeyBLLNHZXFYLJXGS-UHFFFAOYSA-N
XLogP1.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid (CID 117168680) is 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid is CCN1CCC(CC2OCC(CC(=O)O)O2)CC1.
What is the InChIKey of 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is BLLNHZXFYLJXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-14-5-3-10(4-6-14)7-13-17-9-11(18-13)8-12(15)16/h10-11,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid?
2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).