1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid

C13H17NO4 — CID 25142099

IUPAC1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCc1cc(O)ccc1O
InChIInChI=1S/C13H17NO4/c15-10-3-4-12(16)9(8-10)5-7-14-6-1-2-11(14)13(17)18/h3-4,8,11,15-16H,1-2,5-7H2,(H,17,18)
InChIKeyMYFPMXDBSINYNC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.19
Rot. Bonds4

About 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid

1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 25142099) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID25142099
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCc1cc(O)ccc1O
InChIInChI=1S/C13H17NO4/c15-10-3-4-12(16)9(8-10)5-7-14-6-1-2-11(14)13(17)18/h3-4,8,11,15-16H,1-2,5-7H2,(H,17,18)
InChIKeyMYFPMXDBSINYNC-UHFFFAOYSA-N
XLogP1.19
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 25142099) is 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CCc1cc(O)ccc1O.
What is the InChIKey of 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MYFPMXDBSINYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-10-3-4-12(16)9(8-10)5-7-14-6-1-2-11(14)13(17)18/h3-4,8,11,15-16H,1-2,5-7H2,(H,17,18).
What are the key properties of 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid?
1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dihydroxyphenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).