1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one

C13H17NO — CID 59575832

IUPAC1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one
SMILES[2H]C1([2H])C(=O)C([2H])(C([2H])([2H])[2H])CCN1Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/i1D3,10D2,11D
InChIKeyBSBVJNUGGBQEPO-QCEYNVKGSA-N
MW209.32 g/mol
LogP2.10
Rot. Bonds3

About 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one

1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one (PubChem CID 59575832) has the molecular formula C13H17NO and a molecular weight of 209.32 g/mol. Its IUPAC name is 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one.

Molecular Properties

Compound Name1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one
PubChem CID59575832
Molecular FormulaC13H17NO
Molecular Weight209.32 g/mol
Exact Mass209.17
IUPAC Name1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one
SMILES[2H]C1([2H])C(=O)C([2H])(C([2H])([2H])[2H])CCN1Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/i1D3,10D2,11D
InChIKeyBSBVJNUGGBQEPO-QCEYNVKGSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-fluoropiperidin-3-one
CID 83670241
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
1-benzyl-3-methylpiperidin-4-one
CID 560965
(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
CID 95242083
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one?
The IUPAC name of 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one (CID 59575832) is 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one.
What is the SMILES notation for 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one?
The canonical SMILES for 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one is [2H]C1([2H])C(=O)C([2H])(C([2H])([2H])[2H])CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one?
The InChIKey is BSBVJNUGGBQEPO-QCEYNVKGSA-N. The full InChI is InChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/i1D3,10D2,11D.
What are the key properties of 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one?
1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one has a molecular weight of 209.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2,4-trideuterio-4-(trideuteriomethyl)piperidin-3-one is sourced from PubChem (CID 59575832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).