5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid

C14H19NO5 — CID 117451340

IUPAC5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C2CC(C(=O)O)CN2)cc1OC
InChIInChI=1S/C14H19NO5/c1-18-11-6-13(20-3)12(19-2)5-9(11)10-4-8(7-15-10)14(16)17/h5-6,8,10,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyJSKZJVOJEHLVOU-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.45
Rot. Bonds5

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

5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117451340) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117451340
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C2CC(C(=O)O)CN2)cc1OC
InChIInChI=1S/C14H19NO5/c1-18-11-6-13(20-3)12(19-2)5-9(11)10-4-8(7-15-10)14(16)17/h5-6,8,10,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyJSKZJVOJEHLVOU-UHFFFAOYSA-N
XLogP1.45
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117451340) is 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cc(OC)c(C2CC(C(=O)O)CN2)cc1OC.
What is the InChIKey of 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JSKZJVOJEHLVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-18-11-6-13(20-3)12(19-2)5-9(11)10-4-8(7-15-10)14(16)17/h5-6,8,10,15H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117451340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).