(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

C14H15NO4 — CID 106673086

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCO)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C14H15NO4/c16-7-1-2-10-3-5-11(6-4-10)14(19)15-8-12(17)13(18)9-15/h3-6,12-13,16-18H,7-9H2
InChIKeyQZVFZGCAYIDQLI-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.79
Rot. Bonds1

About (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 106673086) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID106673086
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCO)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C14H15NO4/c16-7-1-2-10-3-5-11(6-4-10)14(19)15-8-12(17)13(18)9-15/h3-6,12-13,16-18H,7-9H2
InChIKeyQZVFZGCAYIDQLI-UHFFFAOYSA-N
XLogP-0.79
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 60817303
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 63768096
[4-(3-hydroxyprop-1-ynyl)phenyl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63978268
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 81208500
(3,4-dihydroxypyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107523358
[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 60817460

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 106673086) is (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1ccc(C#CCO)cc1)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is QZVFZGCAYIDQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-7-1-2-10-3-5-11(6-4-10)14(19)15-8-12(17)13(18)9-15/h3-6,12-13,16-18H,7-9H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 261.28 g/mol, XLogP of -0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 106673086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).