5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

C13H17NO5 — CID 117421330

IUPAC5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(O)c(C2CC(C(=O)O)CN2)cc1OC
InChIInChI=1S/C13H17NO5/c1-18-11-4-8(10(15)5-12(11)19-2)9-3-7(6-14-9)13(16)17/h4-5,7,9,14-15H,3,6H2,1-2H3,(H,16,17)
InChIKeyNRZHVUJTJFEEGX-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.14
Rot. Bonds4

About 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117421330) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117421330
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(O)c(C2CC(C(=O)O)CN2)cc1OC
InChIInChI=1S/C13H17NO5/c1-18-11-4-8(10(15)5-12(11)19-2)9-3-7(6-14-9)13(16)17/h4-5,7,9,14-15H,3,6H2,1-2H3,(H,16,17)
InChIKeyNRZHVUJTJFEEGX-UHFFFAOYSA-N
XLogP1.14
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117421330) is 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cc(O)c(C2CC(C(=O)O)CN2)cc1OC.
What is the InChIKey of 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NRZHVUJTJFEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-11-4-8(10(15)5-12(11)19-2)9-3-7(6-14-9)13(16)17/h4-5,7,9,14-15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117421330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).