3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid

C14H19NO4 — CID 117417276

IUPAC3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(CC2CCCN2)c1OC
InChIInChI=1S/C14H19NO4/c1-18-12-8-10(14(16)17)6-9(13(12)19-2)7-11-4-3-5-15-11/h6,8,11,15H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyYQVSVHVVKIGYDV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds5

About 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid

3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid (PubChem CID 117417276) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
PubChem CID117417276
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(CC2CCCN2)c1OC
InChIInChI=1S/C14H19NO4/c1-18-12-8-10(14(16)17)6-9(13(12)19-2)7-11-4-3-5-15-11/h6,8,11,15H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyYQVSVHVVKIGYDV-UHFFFAOYSA-N
XLogP1.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3,5-trimethoxyphenyl)methyl]piperidine
CID 117417667
2-[(5-ethyl-2,3-dimethoxyphenyl)methyl]pyrrolidine
CID 117377118
2-[[2,3-dimethoxy-5-(methoxymethyl)phenyl]methyl]piperidine
CID 117448266
2-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperidine
CID 117455554
4-methoxy-2,3-dimethyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117343303
2-[(3-chloro-2,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117392691
2-methoxy-4-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316526
2-[(5-bromo-2,3-dimethoxy-4-methylphenyl)methyl]pyrrolidine
CID 117499665
2-[(2,3-dimethoxy-5,6-dimethylphenyl)methyl]pyrrolidine
CID 117377110
2-[(3-chloro-2,4-dimethoxy-5-methylphenyl)methyl]pyrrolidine
CID 117427831
2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386331
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid (CID 117417276) is 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid is COc1cc(C(=O)O)cc(CC2CCCN2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
The InChIKey is YQVSVHVVKIGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-12-8-10(14(16)17)6-9(13(12)19-2)7-11-4-3-5-15-11/h6,8,11,15H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid?
3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid is sourced from PubChem (CID 117417276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).