2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid

C15H15NO4 — CID 82488672

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)OCO2)Cn1cccc1
InChIInChI=1S/C15H15NO4/c17-15(18)12(9-16-5-1-2-6-16)7-11-3-4-13-14(8-11)20-10-19-13/h1-6,8,12H,7,9-10H2,(H,17,18)
InChIKeyJLFDXKXYLYSJAS-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.16
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid

2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid (PubChem CID 82488672) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
PubChem CID82488672
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)OCO2)Cn1cccc1
InChIInChI=1S/C15H15NO4/c17-15(18)12(9-16-5-1-2-6-16)7-11-3-4-13-14(8-11)20-10-19-13/h1-6,8,12H,7,9-10H2,(H,17,18)
InChIKeyJLFDXKXYLYSJAS-UHFFFAOYSA-N
XLogP2.16
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid
CID 172870223
3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid
CID 167963268
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid (CID 82488672) is 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid is O=C(O)C(Cc1ccc2c(c1)OCO2)Cn1cccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid?
The InChIKey is JLFDXKXYLYSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-15(18)12(9-16-5-1-2-6-16)7-11-3-4-13-14(8-11)20-10-19-13/h1-6,8,12H,7,9-10H2,(H,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid?
2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 82488672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).