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

C16H21NO2 — CID 3078338

IUPAC(3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
SMILESC#C[C@@]1(O)C[C@@H](c2ccc(C)cc2)N(C)C[C@]1(C)O
InChIInChI=1S/C16H21NO2/c1-5-16(19)10-14(17(4)11-15(16,3)18)13-8-6-12(2)7-9-13/h1,6-9,14,18-19H,10-11H2,2-4H3/t14-,15-,16+/m0/s1
InChIKeyXDNDBMFQHOOPHT-HRCADAONSA-N
MW259.35 g/mol
LogP1.49
Rot. Bonds1

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

(3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol (PubChem CID 3078338) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
PubChem CID3078338
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol
SMILESC#C[C@@]1(O)C[C@@H](c2ccc(C)cc2)N(C)C[C@]1(C)O
InChIInChI=1S/C16H21NO2/c1-5-16(19)10-14(17(4)11-15(16,3)18)13-8-6-12(2)7-9-13/h1,6-9,14,18-19H,10-11H2,2-4H3/t14-,15-,16+/m0/s1
InChIKeyXDNDBMFQHOOPHT-HRCADAONSA-N
XLogP1.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
The IUPAC name of (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol (CID 3078338) is (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
The canonical SMILES for (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol is C#C[C@@]1(O)C[C@@H](c2ccc(C)cc2)N(C)C[C@]1(C)O.
What is the InChIKey of (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
The InChIKey is XDNDBMFQHOOPHT-HRCADAONSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-16(19)10-14(17(4)11-15(16,3)18)13-8-6-12(2)7-9-13/h1,6-9,14,18-19H,10-11H2,2-4H3/t14-,15-,16+/m0/s1.
What are the key properties of (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol?
(3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol has a molecular weight of 259.35 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-4-ethynyl-1,3-dimethyl-6-(4-methylphenyl)piperidine-3,4-diol is sourced from PubChem (CID 3078338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).