(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid

C13H21NO6S — CID 20843167

IUPAC(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid
SMILESCc1cccc(O[C@H]2CCNC[C@H]2O)c1C.O=S(=O)(O)O
InChIInChI=1S/C13H19NO2.H2O4S/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15;1-5(2,3)4/h3-5,11,13-15H,6-8H2,1-2H3;(H2,1,2,3,4)/t11-,13+;/m1./s1
InChIKeyCVAWBNVKCOPUAP-YLAFAASESA-N
MW319.38 g/mol
LogP0.75
Rot. Bonds2

About (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid

(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid (PubChem CID 20843167) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid
PubChem CID20843167
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid
SMILESCc1cccc(O[C@H]2CCNC[C@H]2O)c1C.O=S(=O)(O)O
InChIInChI=1S/C13H19NO2.H2O4S/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15;1-5(2,3)4/h3-5,11,13-15H,6-8H2,1-2H3;(H2,1,2,3,4)/t11-,13+;/m1./s1
InChIKeyCVAWBNVKCOPUAP-YLAFAASESA-N
XLogP0.75
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid?
The IUPAC name of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid (CID 20843167) is (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid.
What is the SMILES notation for (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid?
The canonical SMILES for (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid is Cc1cccc(O[C@H]2CCNC[C@H]2O)c1C.O=S(=O)(O)O.
What is the InChIKey of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid?
The InChIKey is CVAWBNVKCOPUAP-YLAFAASESA-N. The full InChI is InChI=1S/C13H19NO2.H2O4S/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15;1-5(2,3)4/h3-5,11,13-15H,6-8H2,1-2H3;(H2,1,2,3,4)/t11-,13+;/m1./s1.
What are the key properties of (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid?
(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid has a molecular weight of 319.38 g/mol, XLogP of 0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid is sourced from PubChem (CID 20843167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).