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

C12H13NO5 — CID 117380536

IUPAC5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3c(c2O)OCO3)C1
InChIInChI=1S/C12H13NO5/c14-10-7(1-2-9-11(10)18-5-17-9)8-3-6(4-13-8)12(15)16/h1-2,6,8,13-14H,3-5H2,(H,15,16)
InChIKeyUKNGDIUNBAKMHX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.86
Rot. Bonds2

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

5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117380536) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117380536
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3c(c2O)OCO3)C1
InChIInChI=1S/C12H13NO5/c14-10-7(1-2-9-11(10)18-5-17-9)8-3-6(4-13-8)12(15)16/h1-2,6,8,13-14H,3-5H2,(H,15,16)
InChIKeyUKNGDIUNBAKMHX-UHFFFAOYSA-N
XLogP0.86
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117425961
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(6-ethyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117412403
5-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117421207
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117455174
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
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-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 117380536) is 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc3c(c2O)OCO3)C1.
What is the InChIKey of 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is UKNGDIUNBAKMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10-7(1-2-9-11(10)18-5-17-9)8-3-6(4-13-8)12(15)16/h1-2,6,8,13-14H,3-5H2,(H,15,16).
What are the key properties of 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117380536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).