1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one

C12H19NO — CID 140843858

IUPAC1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one
SMILES[2H]C1([2H])C=CCC([2H])([2H])C1CN1CCC(=O)CC1
InChIInChI=1S/C12H19NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-2,11H,3-10H2/i4D2,5D2
InChIKeyQJGDMWXEPIGMJZ-CQOLUAMGSA-N
MW197.31 g/mol
LogP2.01
Rot. Bonds2

About 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one

1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one (PubChem CID 140843858) has the molecular formula C12H19NO and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one
PubChem CID140843858
Molecular FormulaC12H19NO
Molecular Weight197.31 g/mol
Exact Mass197.17
IUPAC Name1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one
SMILES[2H]C1([2H])C=CCC([2H])([2H])C1CN1CCC(=O)CC1
InChIInChI=1S/C12H19NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-2,11H,3-10H2/i4D2,5D2
InChIKeyQJGDMWXEPIGMJZ-CQOLUAMGSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one with MolForge

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Related Compounds

1-(3-Cyclohexen-1-ylcarbonyl)piperidine
CID 162129
7-(Piperidin-1-ylmethyl)cyclohept-2-en-1-one
CID 134855119
(3Z)-5-fluoro-1-(1-methylpiperidin-4-yl)hexa-3,5-dien-1-one
CID 60021033
1-[2-(1-Fluorocyclohexa-2,4-dien-1-yl)ethyl]piperidin-4-one
CID 69593566
1-(4-Fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one
CID 70567034
3-Allyl-1-methyl-4-piperidone
CID 11457792
6-(Piperidin-1-ylmethyl)cyclohex-2-en-1-one
CID 101419248
1-[(E)-dec-4-enyl]piperidin-4-one
CID 102028425
1,3-Bis(prop-2-enyl)piperidin-4-one
CID 14916625
3-Ethenyl-1-methylpiperidin-4-one
CID 54458985
1-Cyclohex-3-en-1-yl-2-piperidin-1-ylethanone
CID 54493446
(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one
CID 59106061

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one?
The IUPAC name of 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one (CID 140843858) is 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one is [2H]C1([2H])C=CCC([2H])([2H])C1CN1CCC(=O)CC1.
What is the InChIKey of 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one?
The InChIKey is QJGDMWXEPIGMJZ-CQOLUAMGSA-N. The full InChI is InChI=1S/C12H19NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-2,11H,3-10H2/i4D2,5D2.
What are the key properties of 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one?
1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one has a molecular weight of 197.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2,6,6-tetradeuteriocyclohex-3-en-1-yl)methyl]piperidin-4-one is sourced from PubChem (CID 140843858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).