3-methoxy-5-pyrrolidin-1-ylbenzoic acid

C12H15NO3 — CID 156591947

IUPAC3-methoxy-5-pyrrolidin-1-ylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CCCC2)c1
InChIInChI=1S/C12H15NO3/c1-16-11-7-9(12(14)15)6-10(8-11)13-4-2-3-5-13/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyRSLMZPKPYFQNDH-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.99
Rot. Bonds3

About 3-methoxy-5-pyrrolidin-1-ylbenzoic acid

3-methoxy-5-pyrrolidin-1-ylbenzoic acid (PubChem CID 156591947) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-methoxy-5-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-methoxy-5-pyrrolidin-1-ylbenzoic acid
PubChem CID156591947
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-methoxy-5-pyrrolidin-1-ylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CCCC2)c1
InChIInChI=1S/C12H15NO3/c1-16-11-7-9(12(14)15)6-10(8-11)13-4-2-3-5-13/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyRSLMZPKPYFQNDH-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
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1-(3-methoxy-5-methylphenyl)pyrrolidine
CID 89202554
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
3-(azepan-1-yl)-5-methoxyaniline
CID 80725876
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
(3,5-dimethoxyphenyl)-(5-pyrrolidin-1-yl-2,3-dihydroindol-1-yl)methanone
CID 110315984
1-(3-acetyl-5-pyrrolidin-1-ylphenyl)ethanone
CID 168514235
3,5-dimethoxy-N-(2-methoxy-5-piperidin-1-ylphenyl)benzamide
CID 110359680
ethyl 3-methoxy-5-morpholin-4-ylbenzoate
CID 69175826
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-methoxy-5-pyrrolidin-1-ylbenzoic acid (CID 156591947) is 3-methoxy-5-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-methoxy-5-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-methoxy-5-pyrrolidin-1-ylbenzoic acid is COc1cc(C(=O)O)cc(N2CCCC2)c1.
What is the InChIKey of 3-methoxy-5-pyrrolidin-1-ylbenzoic acid?
The InChIKey is RSLMZPKPYFQNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-11-7-9(12(14)15)6-10(8-11)13-4-2-3-5-13/h6-8H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-methoxy-5-pyrrolidin-1-ylbenzoic acid?
3-methoxy-5-pyrrolidin-1-ylbenzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 156591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).