(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C12H15NO4 — CID 107300644

IUPAC(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCC[C@H](O)C1
InChIInChI=1S/C12H15NO4/c14-9-2-1-5-13(7-9)12(17)8-3-4-10(15)11(16)6-8/h3-4,6,9,14-16H,1-2,5,7H2/t9-/m0/s1
InChIKeyNPMRGTWCSZTSFA-VIFPVBQESA-N
MW237.25 g/mol
LogP0.69
Rot. Bonds1

About (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107300644) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107300644
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCC[C@H](O)C1
InChIInChI=1S/C12H15NO4/c14-9-2-1-5-13(7-9)12(17)8-3-4-10(15)11(16)6-8/h3-4,6,9,14-16H,1-2,5,7H2/t9-/m0/s1
InChIKeyNPMRGTWCSZTSFA-VIFPVBQESA-N
XLogP0.69
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.69
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

(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
(3-hydroxypiperidin-1-yl)-(4-iodophenyl)methanone
CID 43390619
4-[(3S)-3-hydroxypiperidine-1-carbonyl]benzamide
CID 93040598
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
1-(3,4-dihydroxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103956056
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(4-hydroxy-3-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 59238538
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107300644) is (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is O=C(c1ccc(O)c(O)c1)N1CCC[C@H](O)C1.
What is the InChIKey of (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is NPMRGTWCSZTSFA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO4/c14-9-2-1-5-13(7-9)12(17)8-3-4-10(15)11(16)6-8/h3-4,6,9,14-16H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 237.25 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).