2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile

C19H21N3O — CID 164634947

IUPAC2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
SMILESC[C@]1(O)CCN(c2ncccc2C#N)C[C@H]1Cc1ccccc1
InChIInChI=1S/C19H21N3O/c1-19(23)9-11-22(18-16(13-20)8-5-10-21-18)14-17(19)12-15-6-3-2-4-7-15/h2-8,10,17,23H,9,11-12,14H2,1H3/t17-,19+/m1/s1
InChIKeyPPZMAWJURZOGDN-MJGOQNOKSA-N
MW307.40 g/mol
LogP2.77
Rot. Bonds3

About 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile

2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 164634947) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
PubChem CID164634947
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
SMILESC[C@]1(O)CCN(c2ncccc2C#N)C[C@H]1Cc1ccccc1
InChIInChI=1S/C19H21N3O/c1-19(23)9-11-22(18-16(13-20)8-5-10-21-18)14-17(19)12-15-6-3-2-4-7-15/h2-8,10,17,23H,9,11-12,14H2,1H3/t17-,19+/m1/s1
InChIKeyPPZMAWJURZOGDN-MJGOQNOKSA-N
XLogP2.77
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile (CID 164634947) is 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile is C[C@]1(O)CCN(c2ncccc2C#N)C[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PPZMAWJURZOGDN-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H21N3O/c1-19(23)9-11-22(18-16(13-20)8-5-10-21-18)14-17(19)12-15-6-3-2-4-7-15/h2-8,10,17,23H,9,11-12,14H2,1H3/t17-,19+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?
2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 164634947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).