(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile

C15H20N2O — CID 100865828

IUPAC(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
SMILESC[C@@H]1CN(C)[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#N
InChIInChI=1S/C15H20N2O/c1-11-9-17(3)14(12(2)15(11,18)10-16)13-7-5-4-6-8-13/h4-8,11-12,14,18H,9H2,1-3H3/t11-,12-,14+,15-/m1/s1
InChIKeyYYWGOFGEYIAJJS-RJZRQDKASA-N
MW244.34 g/mol
LogP2.20
Rot. Bonds1

About (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile

(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile (PubChem CID 100865828) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
PubChem CID100865828
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
SMILESC[C@@H]1CN(C)[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#N
InChIInChI=1S/C15H20N2O/c1-11-9-17(3)14(12(2)15(11,18)10-16)13-7-5-4-6-8-13/h4-8,11-12,14,18H,9H2,1-3H3/t11-,12-,14+,15-/m1/s1
InChIKeyYYWGOFGEYIAJJS-RJZRQDKASA-N
XLogP2.20
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile?
The IUPAC name of (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile (CID 100865828) is (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile?
The canonical SMILES for (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile is C[C@@H]1CN(C)[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#N.
What is the InChIKey of (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile?
The InChIKey is YYWGOFGEYIAJJS-RJZRQDKASA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-9-17(3)14(12(2)15(11,18)10-16)13-7-5-4-6-8-13/h4-8,11-12,14,18H,9H2,1-3H3/t11-,12-,14+,15-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile?
(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 100865828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).