3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid

C12H21NO4 — CID 117168513

IUPAC3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCN1CCC(C2OCC(CCC(=O)O)O2)CC1
InChIInChI=1S/C12H21NO4/c1-13-6-4-9(5-7-13)12-16-8-10(17-12)2-3-11(14)15/h9-10,12H,2-8H2,1H3,(H,14,15)
InChIKeyYBXAYXAONMCJAX-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.93
Rot. Bonds4

About 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid

3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168513) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168513
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCN1CCC(C2OCC(CCC(=O)O)O2)CC1
InChIInChI=1S/C12H21NO4/c1-13-6-4-9(5-7-13)12-16-8-10(17-12)2-3-11(14)15/h9-10,12H,2-8H2,1H3,(H,14,15)
InChIKeyYBXAYXAONMCJAX-UHFFFAOYSA-N
XLogP0.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168513) is 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid is CN1CCC(C2OCC(CCC(=O)O)O2)CC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is YBXAYXAONMCJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-13-6-4-9(5-7-13)12-16-8-10(17-12)2-3-11(14)15/h9-10,12H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).