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

C15H21NO4 — CID 117447837

IUPAC5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1c(C2CC(C(=O)O)CN2)ccc(OC)c1OC
InChIInChI=1S/C15H21NO4/c1-4-10-11(5-6-13(19-2)14(10)20-3)12-7-9(8-16-12)15(17)18/h5-6,9,12,16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyQMCKSHKZXFAUSO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds5

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

5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117447837) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117447837
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1c(C2CC(C(=O)O)CN2)ccc(OC)c1OC
InChIInChI=1S/C15H21NO4/c1-4-10-11(5-6-13(19-2)14(10)20-3)12-7-9(8-16-12)15(17)18/h5-6,9,12,16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyQMCKSHKZXFAUSO-UHFFFAOYSA-N
XLogP2.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307
5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117468457
5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117426174
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117474882

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117447837) is 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid is CCc1c(C2CC(C(=O)O)CN2)ccc(OC)c1OC.
What is the InChIKey of 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QMCKSHKZXFAUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-10-11(5-6-13(19-2)14(10)20-3)12-7-9(8-16-12)15(17)18/h5-6,9,12,16H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117447837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).