3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid

C16H15NO4 — CID 82543122

IUPAC3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cncc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15NO4/c1-10(4-16(18)19)12-5-13(8-17-7-12)11-2-3-14-15(6-11)21-9-20-14/h2-3,5-8,10H,4,9H2,1H3,(H,18,19)
InChIKeyMWNBFTWGAZVHBK-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.06
Rot. Bonds4

About 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid

3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid (PubChem CID 82543122) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid
PubChem CID82543122
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cncc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15NO4/c1-10(4-16(18)19)12-5-13(8-17-7-12)11-2-3-14-15(6-11)21-9-20-14/h2-3,5-8,10H,4,9H2,1H3,(H,18,19)
InChIKeyMWNBFTWGAZVHBK-UHFFFAOYSA-N
XLogP3.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
5-(1,3-benzodioxol-5-yl)-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
CID 58833146
3-[5-(3-chloro-4-methoxyphenyl)-3-pyridinyl]butanoic acid
CID 110447484
3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid
CID 82543129
2-[[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 90220993
5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 58833072
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-[3-(1,3-benzodioxol-5-yl)phenyl]ethanamine
CID 82541897

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid (CID 82543122) is 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid is CC(CC(=O)O)c1cncc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid?
The InChIKey is MWNBFTWGAZVHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10(4-16(18)19)12-5-13(8-17-7-12)11-2-3-14-15(6-11)21-9-20-14/h2-3,5-8,10H,4,9H2,1H3,(H,18,19).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid?
3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid is sourced from PubChem (CID 82543122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).