5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid

C16H23NO3 — CID 83221179

IUPAC5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
SMILESCCC1CCC(C)N1Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-4-13-7-5-11(2)17(13)10-12-6-8-15(20-3)14(9-12)16(18)19/h6,8-9,11,13H,4-5,7,10H2,1-3H3,(H,18,19)
InChIKeyKDBKOHAUFIJAOE-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.16
Rot. Bonds5

About 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid

5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid (PubChem CID 83221179) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
PubChem CID83221179
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
SMILESCCC1CCC(C)N1Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-4-13-7-5-11(2)17(13)10-12-6-8-15(20-3)14(9-12)16(18)19/h6,8-9,11,13H,4-5,7,10H2,1-3H3,(H,18,19)
InChIKeyKDBKOHAUFIJAOE-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 83227573
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxyaniline
CID 83227764
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106788307
1-[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 83136835
2-(2-ethyl-5-methylpyrrolidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 83219914
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
1-[(4-bromophenyl)methyl]-2-ethyl-5-methylpyrrolidine
CID 83220677
5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
CID 40789040
3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 83219096
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid (CID 83221179) is 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid is CCC1CCC(C)N1Cc1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid?
The InChIKey is KDBKOHAUFIJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-13-7-5-11(2)17(13)10-12-6-8-15(20-3)14(9-12)16(18)19/h6,8-9,11,13H,4-5,7,10H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid?
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 83221179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).