3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid

C15H21NO4 — CID 107711629

IUPAC3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(c1c(O)cccc1O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-10(15-12(17)3-2-4-13(15)18)16-8-7-11(9-16)5-6-14(19)20/h2-4,10-11,17-18H,5-9H2,1H3,(H,19,20)
InChIKeyNSYQYLRQVHGBCS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.35
Rot. Bonds5

About 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid

3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 107711629) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
PubChem CID107711629
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(c1c(O)cccc1O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-10(15-12(17)3-2-4-13(15)18)16-8-7-11(9-16)5-6-14(19)20/h2-4,10-11,17-18H,5-9H2,1H3,(H,19,20)
InChIKeyNSYQYLRQVHGBCS-UHFFFAOYSA-N
XLogP2.35
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid (CID 107711629) is 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid is CC(c1c(O)cccc1O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is NSYQYLRQVHGBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(15-12(17)3-2-4-13(15)18)16-8-7-11(9-16)5-6-14(19)20/h2-4,10-11,17-18H,5-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 107711629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).