(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile

C9H16N2O — CID 177091434

IUPAC(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
SMILESCC(C)N1CC[C@H](C#N)[C@@H](O)C1
InChIInChI=1S/C9H16N2O/c1-7(2)11-4-3-8(5-10)9(12)6-11/h7-9,12H,3-4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyMZOCIMAOTNMNOY-BDAKNGLRSA-N
MW168.24 g/mol
LogP0.60
Rot. Bonds1

About (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile

(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile (PubChem CID 177091434) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
PubChem CID177091434
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
SMILESCC(C)N1CC[C@H](C#N)[C@@H](O)C1
InChIInChI=1S/C9H16N2O/c1-7(2)11-4-3-8(5-10)9(12)6-11/h7-9,12H,3-4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyMZOCIMAOTNMNOY-BDAKNGLRSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-amino-1-propan-2-ylpiperidine-3-carbonitrile
CID 153295477
(3R,4S)-1,4-di(propan-2-yl)piperidin-3-ol
CID 155636797
2-(4-hydroxy-1-propan-2-ylpiperidin-3-yl)acetonitrile
CID 167226625
(3S)-1-propan-2-ylpyrrolidin-3-ol
CID 45087375
(3S,4S)-1-propan-2-ylazepane-3,4-diol
CID 166157364
(3S,4S)-4-(hydroxymethyl)-1-propan-2-ylpiperidin-3-ol
CID 166157415
4-(aminomethyl)-1-propan-2-ylpiperidin-3-ol
CID 83846266
acetonitrile;1-propan-2-ylpiperidin-3-ol
CID 144865621
(1-propan-2-ylpyrrolidin-3-yl)cyanamide
CID 130950441
4-hydroxy-1-propan-2-ylpiperidine-3-carboxylic acid
CID 83483363
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
2-(4-hydroxy-3-methylpiperidin-1-yl)propanenitrile
CID 114502562

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile?
The IUPAC name of (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile (CID 177091434) is (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile is CC(C)N1CC[C@H](C#N)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile?
The InChIKey is MZOCIMAOTNMNOY-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)11-4-3-8(5-10)9(12)6-11/h7-9,12H,3-4,6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile?
(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 177091434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).