2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid

C13H17NO4 — CID 115005109

IUPAC2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
SMILESCOc1c(OC2CCN(C)C2)cccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-14-7-6-9(8-14)18-11-5-3-4-10(13(15)16)12(11)17-2/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyVZCFJOZTMSLWQU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.48
Rot. Bonds4

About 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid

2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid (PubChem CID 115005109) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
PubChem CID115005109
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
SMILESCOc1c(OC2CCN(C)C2)cccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-14-7-6-9(8-14)18-11-5-3-4-10(13(15)16)12(11)17-2/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyVZCFJOZTMSLWQU-UHFFFAOYSA-N
XLogP1.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117473276
[2-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]methanamine
CID 115004761
2-methoxy-3-(oxan-3-yloxy)benzoic acid
CID 115005205
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
[1-[2-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]cyclobutyl]methanamine
CID 117469400
(2,3-dimethoxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 55452857
3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid
CID 67701088
3-[2-methoxy-3-(pyrrolidin-2-ylmethyl)phenoxy]-1-methylpyrrolidine
CID 117469461

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The IUPAC name of 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid (CID 115005109) is 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid.
What is the SMILES notation for 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The canonical SMILES for 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid is COc1c(OC2CCN(C)C2)cccc1C(=O)O.
What is the InChIKey of 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The InChIKey is VZCFJOZTMSLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-7-6-9(8-14)18-11-5-3-4-10(13(15)16)12(11)17-2/h3-5,9H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid is sourced from PubChem (CID 115005109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).