1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

C14H19NO4 — CID 112626494

IUPAC1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H19NO4/c1-9(16)11-4-5-15(7-11)8-14(19)10-2-3-12(17)13(18)6-10/h2-3,6,9,11,16-18H,4-5,7-8H2,1H3
InChIKeyGRQMUOFERRPGDU-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.98
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 112626494) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID112626494
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H19NO4/c1-9(16)11-4-5-15(7-11)8-14(19)10-2-3-12(17)13(18)6-10/h2-3,6,9,11,16-18H,4-5,7-8H2,1H3
InChIKeyGRQMUOFERRPGDU-UHFFFAOYSA-N
XLogP0.98
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 112626508
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 112626490
1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63608893
1-(4-ethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836545
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 112626494) is 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is CC(O)C1CCN(CC(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is GRQMUOFERRPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(16)11-4-5-15(7-11)8-14(19)10-2-3-12(17)13(18)6-10/h2-3,6,9,11,16-18H,4-5,7-8H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 265.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 112626494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).