(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid

C13H15NO5 — CID 107721752

IUPAC(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc(O)ccc2O)C1
InChIInChI=1S/C13H15NO5/c15-9-3-4-11(16)10(6-9)12(17)14-5-1-2-8(7-14)13(18)19/h3-4,6,8,15-16H,1-2,5,7H2,(H,18,19)/t8-/m0/s1
InChIKeyDSLYMOTVHUDRKI-QMMMGPOBSA-N
MW265.26 g/mol
LogP1.03
Rot. Bonds2

About (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid

(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 107721752) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
PubChem CID107721752
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc(O)ccc2O)C1
InChIInChI=1S/C13H15NO5/c15-9-3-4-11(16)10(6-9)12(17)14-5-1-2-8(7-14)13(18)19/h3-4,6,8,15-16H,1-2,5,7H2,(H,18,19)/t8-/m0/s1
InChIKeyDSLYMOTVHUDRKI-QMMMGPOBSA-N
XLogP1.03
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81445360
(2,5-dihydroxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103892642
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
(3R)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-3-carboxylic acid
CID 81119717
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid (CID 107721752) is (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cc(O)ccc2O)C1.
What is the InChIKey of (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is DSLYMOTVHUDRKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15NO5/c15-9-3-4-11(16)10(6-9)12(17)14-5-1-2-8(7-14)13(18)19/h3-4,6,8,15-16H,1-2,5,7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 107721752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).