but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol

C17H23NO6 — CID 70544199

IUPACbut-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol
SMILESCc1cccc(O[C@@H]2CCNC[C@H]2O)c1C.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H19NO2.C4H4O4/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15;5-3(6)1-2-4(7)8/h3-5,11,13-15H,6-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t11-,13-;/m1./s1
InChIKeySKBPOIWDCNBNNG-LOCPCMAASA-N
MW337.37 g/mol
LogP1.12
Rot. Bonds4

About but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol

but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol (PubChem CID 70544199) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol
PubChem CID70544199
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebut-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol
SMILESCc1cccc(O[C@@H]2CCNC[C@H]2O)c1C.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H19NO2.C4H4O4/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15;5-3(6)1-2-4(7)8/h3-5,11,13-15H,6-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t11-,13-;/m1./s1
InChIKeySKBPOIWDCNBNNG-LOCPCMAASA-N
XLogP1.12
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;sulfuric acid
CID 20843167
(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol
CID 22808307
(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol;4-(naphthalen-2-ylmethoxy)piperidine
CID 118627408
4-(2,3-dimethylphenoxy)-3-hydroxypiperidine-1-carboxylic acid
CID 69056858
4-(2,3-dimethylphenoxy)piperidine
CID 24694567
5-(2,3-dimethylphenoxy)-1-methylazepan-4-ol
CID 20548921
but-2-enedioic acid;pyrrolidin-3-ol
CID 75080947
but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine
CID 70513906
4-(2-diethoxyphosphorylphenoxy)piperidin-3-ol
CID 166612188
5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol
CID 13192287
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
(3S,4S)-4-(4-fluorophenoxy)piperidin-3-ol
CID 54555250

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol?
The IUPAC name of but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol (CID 70544199) is but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol.
What is the SMILES notation for but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol?
The canonical SMILES for but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol is Cc1cccc(O[C@@H]2CCNC[C@H]2O)c1C.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol?
The InChIKey is SKBPOIWDCNBNNG-LOCPCMAASA-N. The full InChI is InChI=1S/C13H19NO2.C4H4O4/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15;5-3(6)1-2-4(7)8/h3-5,11,13-15H,6-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t11-,13-;/m1./s1.
What are the key properties of but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol?
but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol has a molecular weight of 337.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3R,4R)-4-(2,3-dimethylphenoxy)piperidin-3-ol is sourced from PubChem (CID 70544199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).