(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

C13H17NO4 — CID 103956460

IUPAC(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCCC1CO
InChIInChI=1S/C13H17NO4/c15-8-10-3-1-2-6-14(10)13(18)9-4-5-11(16)12(17)7-9/h4-5,7,10,15-17H,1-3,6,8H2
InChIKeyULEPSVHBTROYAV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds2

About (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 103956460) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID103956460
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCCC1CO
InChIInChI=1S/C13H17NO4/c15-8-10-3-1-2-6-14(10)13(18)9-4-5-11(16)12(17)7-9/h4-5,7,10,15-17H,1-3,6,8H2
InChIKeyULEPSVHBTROYAV-UHFFFAOYSA-N
XLogP1.08
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
(4-amino-3-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107073768
(4-bromo-3-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103956467
(3-tert-butyl-4-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 59382234

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 103956460) is (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(O)c(O)c1)N1CCCCC1CO.
What is the InChIKey of (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is ULEPSVHBTROYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-10-3-1-2-6-14(10)13(18)9-4-5-11(16)12(17)7-9/h4-5,7,10,15-17H,1-3,6,8H2.
What are the key properties of (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 251.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 103956460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).