5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid

C13H15NO4 — CID 82623130

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3c2OCCO3)C1
InChIInChI=1S/C13H15NO4/c15-13(16)8-6-10(14-7-8)9-2-1-3-11-12(9)18-5-4-17-11/h1-3,8,10,14H,4-7H2,(H,15,16)
InChIKeyPQSQKRJSZJJSOQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.19
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid

5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 82623130) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID82623130
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3c2OCCO3)C1
InChIInChI=1S/C13H15NO4/c15-13(16)8-6-10(14-7-8)9-2-1-3-11-12(9)18-5-4-17-11/h1-3,8,10,14H,4-7H2,(H,15,16)
InChIKeyPQSQKRJSZJJSOQ-UHFFFAOYSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 117370482
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine-3-carboxylic acid
CID 117473254
5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
CID 117448068
(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)azetidine;hydrochloride
CID 171197468
5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
CID 115006629
5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
CID 117336090

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid (CID 82623130) is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cccc3c2OCCO3)C1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is PQSQKRJSZJJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)8-6-10(14-7-8)9-2-1-3-11-12(9)18-5-4-17-11/h1-3,8,10,14H,4-7H2,(H,15,16).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid?
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82623130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).