4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid

C14H19NO3 — CID 62018782

IUPAC4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN1CCCC1C
InChIInChI=1S/C14H19NO3/c1-10-4-3-7-15(10)9-12-8-11(14(16)17)5-6-13(12)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyCNEVWLNEZSKXLC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds4

About 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid

4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 62018782) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID62018782
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN1CCCC1C
InChIInChI=1S/C14H19NO3/c1-10-4-3-7-15(10)9-12-8-11(14(16)17)5-6-13(12)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyCNEVWLNEZSKXLC-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 62017644
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
CID 165458505
(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 51673713
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxybenzoic acid
CID 62018786
N-[[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62019466
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
CID 63635444
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
3-[(3-carbamoylpiperidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62019341
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid (CID 62018782) is 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid is COc1ccc(C(=O)O)cc1CN1CCCC1C.
What is the InChIKey of 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is CNEVWLNEZSKXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-3-7-15(10)9-12-8-11(14(16)17)5-6-13(12)18-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid?
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 62018782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).