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

C15H27NO4 — CID 117169204

IUPAC3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCCN1CCCCC1CC1(C)OCC(CCC(=O)O)O1
InChIInChI=1S/C15H27NO4/c1-3-16-9-5-4-6-12(16)10-15(2)19-11-13(20-15)7-8-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyCTVBXEHPRFMNCK-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.25
Rot. Bonds6

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

3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169204) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169204
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCCN1CCCCC1CC1(C)OCC(CCC(=O)O)O1
InChIInChI=1S/C15H27NO4/c1-3-16-9-5-4-6-12(16)10-15(2)19-11-13(20-15)7-8-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyCTVBXEHPRFMNCK-UHFFFAOYSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-Methyl-2-(1-propan-2-ylpiperidin-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168519
3-[2-Methyl-2-(1-propan-2-ylpiperidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168813
3-[2-(1-Methylpiperidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169003
3-[2-Methyl-2-(1-methylpiperidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169005
3-[2-(1-Ethylpiperidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169006
3-[2-(1-Propan-2-ylpiperidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169007
3-[2-(1-Ethylpiperidin-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117169008
3-[2-Methyl-2-(1-propan-2-ylpiperidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169009
3-[2-[(1-Methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169101
3-[2-Methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169103
3-[2-[(1-Ethylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169104
3-[2-[(1-Propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169105

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid (CID 117169204) is 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid is CCN1CCCCC1CC1(C)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is CTVBXEHPRFMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-3-16-9-5-4-6-12(16)10-15(2)19-11-13(20-15)7-8-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 285.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).