3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid

C15H21NO4 — CID 83981210

IUPAC3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCOc1ccc(N2CCC(CCC(=O)O)C2)cc1OC
InChIInChI=1S/C15H21NO4/c1-19-13-5-4-12(9-14(13)20-2)16-8-7-11(10-16)3-6-15(17)18/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyGIJNJUDJIUFKLB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds6

About 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid

3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 83981210) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
PubChem CID83981210
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCOc1ccc(N2CCC(CCC(=O)O)C2)cc1OC
InChIInChI=1S/C15H21NO4/c1-19-13-5-4-12(9-14(13)20-2)16-8-7-11(10-16)3-6-15(17)18/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyGIJNJUDJIUFKLB-UHFFFAOYSA-N
XLogP2.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid (CID 83981210) is 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid is COc1ccc(N2CCC(CCC(=O)O)C2)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is GIJNJUDJIUFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-13-5-4-12(9-14(13)20-2)16-8-7-11(10-16)3-6-15(17)18/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 83981210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).