3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid

C15H21NO4 — CID 83981305

IUPAC3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCOc1cc(OC)cc(N2CCC(CCC(=O)O)C2)c1
InChIInChI=1S/C15H21NO4/c1-19-13-7-12(8-14(9-13)20-2)16-6-5-11(10-16)3-4-15(17)18/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyUASJULAGHHOIDR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds6

About 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid

3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 83981305) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
PubChem CID83981305
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCOc1cc(OC)cc(N2CCC(CCC(=O)O)C2)c1
InChIInChI=1S/C15H21NO4/c1-19-13-7-12(8-14(9-13)20-2)16-6-5-11(10-16)3-4-15(17)18/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyUASJULAGHHOIDR-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

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Related Compounds

3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054293
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid (CID 83981305) is 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid is COc1cc(OC)cc(N2CCC(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is UASJULAGHHOIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-13-7-12(8-14(9-13)20-2)16-6-5-11(10-16)3-4-15(17)18/h7-9,11H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(3,5-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-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 83981305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).