(3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile

C10H16N2O — CID 138970588

IUPAC(3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile
SMILESCC[C@H]1[C@H](C#N)C(=O)NCC1(C)C
InChIInChI=1S/C10H16N2O/c1-4-8-7(5-11)9(13)12-6-10(8,2)3/h7-8H,4,6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyIDPKPJDQBLNFEM-YUMQZZPRSA-N
MW180.25 g/mol
LogP1.31
Rot. Bonds1

About (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile

(3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile (PubChem CID 138970588) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile
PubChem CID138970588
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile
SMILESCC[C@H]1[C@H](C#N)C(=O)NCC1(C)C
InChIInChI=1S/C10H16N2O/c1-4-8-7(5-11)9(13)12-6-10(8,2)3/h7-8H,4,6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyIDPKPJDQBLNFEM-YUMQZZPRSA-N
XLogP1.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile?
The IUPAC name of (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile (CID 138970588) is (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile is CC[C@H]1[C@H](C#N)C(=O)NCC1(C)C.
What is the InChIKey of (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile?
The InChIKey is IDPKPJDQBLNFEM-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-8-7(5-11)9(13)12-6-10(8,2)3/h7-8H,4,6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile?
(3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethyl-5,5-dimethyl-2-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 138970588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).