1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile

C12H20N2O — CID 57447318

IUPAC1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile
SMILESCC1(C)CN(C(C)(C)C)CC(C#N)C1=O
InChIInChI=1S/C12H20N2O/c1-11(2,3)14-7-9(6-13)10(15)12(4,5)8-14/h9H,7-8H2,1-5H3
InChIKeyGJJJSCYQCMGTBI-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.84
Rot. Bonds

About 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile

1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile (PubChem CID 57447318) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile
PubChem CID57447318
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile
SMILESCC1(C)CN(C(C)(C)C)CC(C#N)C1=O
InChIInChI=1S/C12H20N2O/c1-11(2,3)14-7-9(6-13)10(15)12(4,5)8-14/h9H,7-8H2,1-5H3
InChIKeyGJJJSCYQCMGTBI-UHFFFAOYSA-N
XLogP1.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile (CID 57447318) is 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile is CC1(C)CN(C(C)(C)C)CC(C#N)C1=O.
What is the InChIKey of 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile?
The InChIKey is GJJJSCYQCMGTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2,3)14-7-9(6-13)10(15)12(4,5)8-14/h9H,7-8H2,1-5H3.
What are the key properties of 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile?
1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile has a molecular weight of 208.30 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 57447318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).