3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid

C12H21NO4 — CID 117168514

IUPAC3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1(C2CCNCC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H21NO4/c1-12(9-4-6-13-7-5-9)16-8-10(17-12)2-3-11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyWTXYUEADHDHGQD-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.98
Rot. Bonds4

About 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid

3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid (PubChem CID 117168514) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid
PubChem CID117168514
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1(C2CCNCC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H21NO4/c1-12(9-4-6-13-7-5-9)16-8-10(17-12)2-3-11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyWTXYUEADHDHGQD-UHFFFAOYSA-N
XLogP0.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid (CID 117168514) is 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid is CC1(C2CCNCC2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid?
The InChIKey is WTXYUEADHDHGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(9-4-6-13-7-5-9)16-8-10(17-12)2-3-11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid?
3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-piperidin-4-yl-1,3-dioxolan-4-yl)propanoic acid is sourced from PubChem (CID 117168514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).