[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten

C13H19NO4SW — CID 59075959

IUPAC[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten
SMILESO=S(=O)(O)C(O)[C@H]1CCCCN1Cc1ccccc1.[W]
InChIInChI=1S/C13H19NO4S.W/c15-13(19(16,17)18)12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17,18);/t12-,13?;/m1./s1
InChIKeyCTERWGBPEUHRBU-QPWPOBFOSA-N
MW469.21 g/mol
LogP1.24
Rot. Bonds4

About [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten

[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten (PubChem CID 59075959) has the molecular formula C13H19NO4SW and a molecular weight of 469.21 g/mol. Its IUPAC name is [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten.

Molecular Properties

Compound Name[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten
PubChem CID59075959
Molecular FormulaC13H19NO4SW
Molecular Weight469.21 g/mol
Exact Mass469.05
IUPAC Name[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten
SMILESO=S(=O)(O)C(O)[C@H]1CCCCN1Cc1ccccc1.[W]
InChIInChI=1S/C13H19NO4S.W/c15-13(19(16,17)18)12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17,18);/t12-,13?;/m1./s1
InChIKeyCTERWGBPEUHRBU-QPWPOBFOSA-N
XLogP1.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpiperidin-2-yl)-phenylmethanol
CID 14816704
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333
2-amino-2-(1-benzylpiperidin-2-yl)ethanol
CID 83982295
2-(1-benzylpiperidin-2-yl)propan-1-amine
CID 82390227
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
(3R)-3-[(2R)-1-benzylpiperidin-2-yl]-3-(cyclopropylamino)propan-1-ol
CID 97169769
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol
CID 101430325
2-(1-benzylpyrrolidin-2-yl)-2-cyclopentylethanamine
CID 82378997
(3S)-3-[(2R)-1-benzylpiperidin-2-yl]-3-(ethylamino)propan-1-ol
CID 97177449
(2R)-1-benzylpiperidin-2-amine
CID 97050484
1-benzyl-2-fluoropiperidine
CID 54431864

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten?
The IUPAC name of [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten (CID 59075959) is [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten.
What is the SMILES notation for [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten?
The canonical SMILES for [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten is O=S(=O)(O)C(O)[C@H]1CCCCN1Cc1ccccc1.[W].
What is the InChIKey of [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten?
The InChIKey is CTERWGBPEUHRBU-QPWPOBFOSA-N. The full InChI is InChI=1S/C13H19NO4S.W/c15-13(19(16,17)18)12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17,18);/t12-,13?;/m1./s1.
What are the key properties of [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten?
[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten has a molecular weight of 469.21 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten is sourced from PubChem (CID 59075959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).