(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol

C14H21NO3 — CID 67509108

IUPAC(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol
SMILESCc1ccc(CN2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C14H21NO3/c1-10-2-4-11(5-3-10)6-15-7-12(9-16)14(18)13(17)8-15/h2-5,12-14,16-18H,6-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyRYIRWESPUZPXRZ-MGPQQGTHSA-N
MW251.33 g/mol
LogP0.14
Rot. Bonds3

About (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol

(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol (PubChem CID 67509108) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol
PubChem CID67509108
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol
SMILESCc1ccc(CN2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C14H21NO3/c1-10-2-4-11(5-3-10)6-15-7-12(9-16)14(18)13(17)8-15/h2-5,12-14,16-18H,6-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyRYIRWESPUZPXRZ-MGPQQGTHSA-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 ≤ 500251.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol (CID 67509108) is (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol is Cc1ccc(CN2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1.
What is the InChIKey of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol?
The InChIKey is RYIRWESPUZPXRZ-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-2-4-11(5-3-10)6-15-7-12(9-16)14(18)13(17)8-15/h2-5,12-14,16-18H,6-9H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol?
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol has a molecular weight of 251.33 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 (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]piperidine-3,4-diol is sourced from PubChem (CID 67509108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).