2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid

C13H15NO4 — CID 82383161

IUPAC2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c15-13(16)7-9-2-1-5-14(9)10-3-4-11-12(6-10)18-8-17-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)
InChIKeyIWQNNAPSYRYBNI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds3

About 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid

2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid (PubChem CID 82383161) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
PubChem CID82383161
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c15-13(16)7-9-2-1-5-14(9)10-3-4-11-12(6-10)18-8-17-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)
InChIKeyIWQNNAPSYRYBNI-UHFFFAOYSA-N
XLogP1.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid (CID 82383161) is 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid?
The InChIKey is IWQNNAPSYRYBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)7-9-2-1-5-14(9)10-3-4-11-12(6-10)18-8-17-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid?
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 82383161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).