1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone

C12H15NO5 — CID 106670382

IUPAC1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CN1CC(O)C(O)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO5/c14-8-2-1-7(3-9(8)15)10(16)4-13-5-11(17)12(18)6-13/h1-3,11-12,14-15,17-18H,4-6H2
InChIKeyNBINEICSFMXOIM-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.68
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone

1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone (PubChem CID 106670382) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
PubChem CID106670382
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CN1CC(O)C(O)C1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO5/c14-8-2-1-7(3-9(8)15)10(16)4-13-5-11(17)12(18)6-13/h1-3,11-12,14-15,17-18H,4-6H2
InChIKeyNBINEICSFMXOIM-UHFFFAOYSA-N
XLogP-0.68
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone 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

1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63608893
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 142609418
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 110209124
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone (CID 106670382) is 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone is O=C(CN1CC(O)C(O)C1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
The InChIKey is NBINEICSFMXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-8-2-1-7(3-9(8)15)10(16)4-13-5-11(17)12(18)6-13/h1-3,11-12,14-15,17-18H,4-6H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone has a molecular weight of 253.25 g/mol, XLogP of -0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 106670382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).