(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol

C14H19NO3 — CID 51050399

IUPAC(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
SMILESC=C1CN(Cc2ccccc2)[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO3/c1-10-7-15(8-11-5-3-2-4-6-11)12(9-16)14(18)13(10)17/h2-6,12-14,16-18H,1,7-9H2/t12-,13+,14-/m0/s1
InChIKeyKDQKUAXVICOYRZ-MJBXVCDLSA-N
MW249.31 g/mol
LogP0.14
Rot. Bonds3

About (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol

(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol (PubChem CID 51050399) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
PubChem CID51050399
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
SMILESC=C1CN(Cc2ccccc2)[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO3/c1-10-7-15(8-11-5-3-2-4-6-11)12(9-16)14(18)13(10)17/h2-6,12-14,16-18H,1,7-9H2/t12-,13+,14-/m0/s1
InChIKeyKDQKUAXVICOYRZ-MJBXVCDLSA-N
XLogP0.14
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
The IUPAC name of (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol (CID 51050399) is (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
The canonical SMILES for (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol is C=C1CN(Cc2ccccc2)[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
The InChIKey is KDQKUAXVICOYRZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-7-15(8-11-5-3-2-4-6-11)12(9-16)14(18)13(10)17/h2-6,12-14,16-18H,1,7-9H2/t12-,13+,14-/m0/s1.
What are the key properties of (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol has a molecular weight of 249.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol is sourced from PubChem (CID 51050399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).