(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol

C14H21NO2 — CID 143088563

IUPAC(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H](C)C1(O)O
InChIInChI=1S/C14H21NO2/c1-11-8-15(9-12(2)14(11,16)17)10-13-6-4-3-5-7-13/h3-7,11-12,16-17H,8-10H2,1-2H3/t11-,12+
InChIKeyJOXKNNONEHDQRG-TXEJJXNPSA-N
MW235.33 g/mol
LogP1.46
Rot. Bonds2

About (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol

(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol (PubChem CID 143088563) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol.

Molecular Properties

Compound Name(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
PubChem CID143088563
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H](C)C1(O)O
InChIInChI=1S/C14H21NO2/c1-11-8-15(9-12(2)14(11,16)17)10-13-6-4-3-5-7-13/h3-7,11-12,16-17H,8-10H2,1-2H3/t11-,12+
InChIKeyJOXKNNONEHDQRG-TXEJJXNPSA-N
XLogP1.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3,5-dimethyl-4-propylpiperidin-4-ol
CID 72524846
(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
CID 101210615
(3R,5S)-1-benzyl-4-cyclohexyl-3,5-dimethylpiperidin-4-ol
CID 59130980
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
[(3R,4R)-1-benzyl-4-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124869795
2-[(3R,5S)-1-benzyl-4,4-difluoro-5-methylpiperidin-3-yl]ethanol
CID 167458365
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol?
The IUPAC name of (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol (CID 143088563) is (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol.
What is the SMILES notation for (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol?
The canonical SMILES for (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol is C[C@@H]1CN(Cc2ccccc2)C[C@H](C)C1(O)O.
What is the InChIKey of (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol?
The InChIKey is JOXKNNONEHDQRG-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-8-15(9-12(2)14(11,16)17)10-13-6-4-3-5-7-13/h3-7,11-12,16-17H,8-10H2,1-2H3/t11-,12+.
What are the key properties of (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol?
(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol has a molecular weight of 235.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol is sourced from PubChem (CID 143088563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).