(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol

C14H21NO3 — CID 118986931

IUPAC(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol
SMILESCc1cccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C14H21NO3/c1-10-3-2-4-11(7-10)8-15-6-5-13(17)14(18)12(15)9-16/h2-4,7,12-14,16-18H,5-6,8-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyDEXCMPQLWZPZKK-MGPQQGTHSA-N
MW251.33 g/mol
LogP0.28
Rot. Bonds3

About (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol

(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol (PubChem CID 118986931) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol
PubChem CID118986931
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol
SMILESCc1cccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C14H21NO3/c1-10-3-2-4-11(7-10)8-15-6-5-13(17)14(18)12(15)9-16/h2-4,7,12-14,16-18H,5-6,8-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyDEXCMPQLWZPZKK-MGPQQGTHSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol (CID 118986931) is (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol is Cc1cccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)c1.
What is the InChIKey of (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol?
The InChIKey is DEXCMPQLWZPZKK-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-3-2-4-11(7-10)8-15-6-5-13(17)14(18)12(15)9-16/h2-4,7,12-14,16-18H,5-6,8-9H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol?
(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol has a molecular weight of 251.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol is sourced from PubChem (CID 118986931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).