(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile

C11H16N2O2 — CID 11868463

IUPAC(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile
SMILESCC(=O)[C@@H]1[C@H](C)CC(=O)N(C)[C@@]1(C)C#N
InChIInChI=1S/C11H16N2O2/c1-7-5-9(15)13(4)11(3,6-12)10(7)8(2)14/h7,10H,5H2,1-4H3/t7-,10+,11+/m1/s1
InChIKeyIBPGIITUTAILGF-GGVZMXCHSA-N
MW208.26 g/mol
LogP0.97
Rot. Bonds1

About (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile

(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile (PubChem CID 11868463) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile
PubChem CID11868463
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile
SMILESCC(=O)[C@@H]1[C@H](C)CC(=O)N(C)[C@@]1(C)C#N
InChIInChI=1S/C11H16N2O2/c1-7-5-9(15)13(4)11(3,6-12)10(7)8(2)14/h7,10H,5H2,1-4H3/t7-,10+,11+/m1/s1
InChIKeyIBPGIITUTAILGF-GGVZMXCHSA-N
XLogP0.97
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile (CID 11868463) is (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile is CC(=O)[C@@H]1[C@H](C)CC(=O)N(C)[C@@]1(C)C#N.
What is the InChIKey of (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile?
The InChIKey is IBPGIITUTAILGF-GGVZMXCHSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7-5-9(15)13(4)11(3,6-12)10(7)8(2)14/h7,10H,5H2,1-4H3/t7-,10+,11+/m1/s1.
What are the key properties of (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile?
(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile has a molecular weight of 208.26 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile is sourced from PubChem (CID 11868463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).