(3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol

C14H21NO2 — CID 3075885

IUPAC(3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
SMILESCc1ccc([C@@H]2C[C@@H](O)[C@@](C)(O)CN2C)cc1
InChIInChI=1S/C14H21NO2/c1-10-4-6-11(7-5-10)12-8-13(16)14(2,17)9-15(12)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyIDWXHKKUGIDBSS-MJBXVCDLSA-N
MW235.33 g/mol
LogP1.48
Rot. Bonds1

About (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol

(3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol (PubChem CID 3075885) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
PubChem CID3075885
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
SMILESCc1ccc([C@@H]2C[C@@H](O)[C@@](C)(O)CN2C)cc1
InChIInChI=1S/C14H21NO2/c1-10-4-6-11(7-5-10)12-8-13(16)14(2,17)9-15(12)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyIDWXHKKUGIDBSS-MJBXVCDLSA-N
XLogP1.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
The IUPAC name of (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol (CID 3075885) is (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
The canonical SMILES for (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol is Cc1ccc([C@@H]2C[C@@H](O)[C@@](C)(O)CN2C)cc1.
What is the InChIKey of (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
The InChIKey is IDWXHKKUGIDBSS-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-4-6-11(7-5-10)12-8-13(16)14(2,17)9-15(12)3/h4-7,12-13,16-17H,8-9H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
(3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol has a molecular weight of 235.33 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol is sourced from PubChem (CID 3075885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).