3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid

C15H19NO4 — CID 94700040

IUPAC3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO4/c17-15(18)5-8-16-6-3-11(4-7-16)12-1-2-13-14(9-12)20-10-19-13/h1-2,9,11H,3-8,10H2,(H,17,18)
InChIKeyJFPGQUVKTOJYBS-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.07
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid

3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid (PubChem CID 94700040) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
PubChem CID94700040
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO4/c17-15(18)5-8-16-6-3-11(4-7-16)12-1-2-13-14(9-12)20-10-19-13/h1-2,9,11H,3-8,10H2,(H,17,18)
InChIKeyJFPGQUVKTOJYBS-UHFFFAOYSA-N
XLogP2.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-N-cyclopropylacetamide
CID 16668006
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70714009
4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
3-spiro[7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-6,3'-pyrrolidine]-1'-ylpropanoic acid
CID 82047485
5-[2-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]ethyl]-3-(4-ethoxyphenyl)-1,3-oxazolidin-2-one
CID 15158346
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid (CID 94700040) is 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid?
The InChIKey is JFPGQUVKTOJYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-15(18)5-8-16-6-3-11(4-7-16)12-1-2-13-14(9-12)20-10-19-13/h1-2,9,11H,3-8,10H2,(H,17,18).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid?
3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 94700040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).