3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

C19H20N2O5 — CID 89074249

IUPAC3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1(OC)CCN(C(=O)c2cccnc2)C1(C(=O)O)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-25-18(26-2)10-12-21(16(22)14-7-6-11-20-13-14)19(18,17(23)24)15-8-4-3-5-9-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)
InChIKeyQDUWTIRSSUDHPT-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.90
Rot. Bonds5

About 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 89074249) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID89074249
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1(OC)CCN(C(=O)c2cccnc2)C1(C(=O)O)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-25-18(26-2)10-12-21(16(22)14-7-6-11-20-13-14)19(18,17(23)24)15-8-4-3-5-9-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)
InChIKeyQDUWTIRSSUDHPT-UHFFFAOYSA-N
XLogP1.90
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 89074249) is 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is COC1(OC)CCN(C(=O)c2cccnc2)C1(C(=O)O)c1ccccc1.
What is the InChIKey of 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QDUWTIRSSUDHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-18(26-2)10-12-21(16(22)14-7-6-11-20-13-14)19(18,17(23)24)15-8-4-3-5-9-15/h3-9,11,13H,10,12H2,1-2H3,(H,23,24).
What are the key properties of 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89074249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).