5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid

C13H15NO4 — CID 117375588

IUPAC5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2CC(C(=O)O)CN2)c2c1OCO2
InChIInChI=1S/C13H15NO4/c1-7-2-3-9(12-11(7)17-6-18-12)10-4-8(5-14-10)13(15)16/h2-3,8,10,14H,4-6H2,1H3,(H,15,16)
InChIKeyKVXWLWLYQMQDJN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.46
Rot. Bonds2

About 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid

5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117375588) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID117375588
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2CC(C(=O)O)CN2)c2c1OCO2
InChIInChI=1S/C13H15NO4/c1-7-2-3-9(12-11(7)17-6-18-12)10-4-8(5-14-10)13(15)16/h2-3,8,10,14H,4-6H2,1H3,(H,15,16)
InChIKeyKVXWLWLYQMQDJN-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 112546391
5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117455174
5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
CID 117448068
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401

Frequently Asked Questions

What is the IUPAC name of 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid (CID 117375588) is 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid is Cc1ccc(C2CC(C(=O)O)CN2)c2c1OCO2.
What is the InChIKey of 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is KVXWLWLYQMQDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-2-3-9(12-11(7)17-6-18-12)10-4-8(5-14-10)13(15)16/h2-3,8,10,14H,4-6H2,1H3,(H,15,16).
What are the key properties of 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid?
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117375588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).