3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid

C15H21NO3 — CID 79188544

IUPAC3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCC1CN(CCOc2cccc(C(=O)O)c2)CC1C
InChIInChI=1S/C15H21NO3/c1-11-9-16(10-12(11)2)6-7-19-14-5-3-4-13(8-14)15(17)18/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyNFVZIRXRKLPGAG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds5

About 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid

3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 79188544) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID79188544
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCC1CN(CCOc2cccc(C(=O)O)c2)CC1C
InChIInChI=1S/C15H21NO3/c1-11-9-16(10-12(11)2)6-7-19-14-5-3-4-13(8-14)15(17)18/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyNFVZIRXRKLPGAG-UHFFFAOYSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid (CID 79188544) is 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid is CC1CN(CCOc2cccc(C(=O)O)c2)CC1C.
What is the InChIKey of 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is NFVZIRXRKLPGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-9-16(10-12(11)2)6-7-19-14-5-3-4-13(8-14)15(17)18/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid?
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 79188544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).