1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate

C16H19NO5 — CID 163358947

IUPAC1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate
SMILESCOc1cc(/C=C/C=[N+]2/CCCC2C(=O)[O-])cc(OC)c1O
InChIInChI=1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyOYPJESQPVLJHAA-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.42
Rot. Bonds5

About 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate

1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate (PubChem CID 163358947) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate
PubChem CID163358947
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate
SMILESCOc1cc(/C=C/C=[N+]2/CCCC2C(=O)[O-])cc(OC)c1O
InChIInChI=1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyOYPJESQPVLJHAA-UHFFFAOYSA-N
XLogP0.42
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate (CID 163358947) is 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate is COc1cc(/C=C/C=[N+]2/CCCC2C(=O)[O-])cc(OC)c1O.
What is the InChIKey of 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is OYPJESQPVLJHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate?
1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 163358947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).