5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid

C12H13NO6 — CID 117421187

IUPAC5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC(C(=O)O)CN2)c(O)cc1O
InChIInChI=1S/C12H13NO6/c14-9-3-10(15)7(12(18)19)2-6(9)8-1-5(4-13-8)11(16)17/h2-3,5,8,13-15H,1,4H2,(H,16,17)(H,18,19)
InChIKeyJMAAKYFGHKLBEF-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.53
Rot. Bonds3

About 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid

5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117421187) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117421187
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC(C(=O)O)CN2)c(O)cc1O
InChIInChI=1S/C12H13NO6/c14-9-3-10(15)7(12(18)19)2-6(9)8-1-5(4-13-8)11(16)17/h2-3,5,8,13-15H,1,4H2,(H,16,17)(H,18,19)
InChIKeyJMAAKYFGHKLBEF-UHFFFAOYSA-N
XLogP0.53
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412790
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 117475863
5-(5-chloro-2-hydroxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117456036
5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
CID 117395835
2,4-dihydroxy-5-piperidin-2-ylbenzoic acid
CID 117346375
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268

Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid (CID 117421187) is 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid is O=C(O)c1cc(C2CC(C(=O)O)CN2)c(O)cc1O.
What is the InChIKey of 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JMAAKYFGHKLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-9-3-10(15)7(12(18)19)2-6(9)8-1-5(4-13-8)11(16)17/h2-3,5,8,13-15H,1,4H2,(H,16,17)(H,18,19).
What are the key properties of 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117421187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).