tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)

C32H50N12O5 — CID 165042004

IUPACtert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)
SMILES[2H][13C]([2H])([2H])n1cc([C@@H]2CC(=O)C[C@H](C)N2)nn1.[2H][13C]([2H])([2H])n1cc([C@@H]2CC(=O)C[C@H](C)N2)nn1.[2H][13C]([2H])([2H])n1cc([C@H]2N[C@@H](C)CC(=O)C2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H22N4O3.2C9H14N4O/c1-8-6-10(19)11(13(20)21-14(2,3)4)12(15-8)9-7-18(5)17-16-9;2*1-6-3-7(14)4-8(10-6)9-5-13(2)12-11-9/h7-8,11-12,15H,6H2,1-5H3;2*5-6,8,10H,3-4H2,1-2H3/t8-,11?,12+;2*6-,8-/m000/s1/i5+1D3;2*2+1D3
InChIKeyOGTUWGFVHBTDAT-BNBPFERTSA-N
MW694.86 g/mol
LogP1.16
Rot. Bonds7

About tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)

tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one) (PubChem CID 165042004) has the molecular formula C32H50N12O5 and a molecular weight of 694.86 g/mol. Its IUPAC name is tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one).

Molecular Properties

Compound Nametert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)
PubChem CID165042004
Molecular FormulaC32H50N12O5
Molecular Weight694.86 g/mol
Exact Mass694.47
IUPAC Nametert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)
SMILES[2H][13C]([2H])([2H])n1cc([C@@H]2CC(=O)C[C@H](C)N2)nn1.[2H][13C]([2H])([2H])n1cc([C@@H]2CC(=O)C[C@H](C)N2)nn1.[2H][13C]([2H])([2H])n1cc([C@H]2N[C@@H](C)CC(=O)C2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H22N4O3.2C9H14N4O/c1-8-6-10(19)11(13(20)21-14(2,3)4)12(15-8)9-7-18(5)17-16-9;2*1-6-3-7(14)4-8(10-6)9-5-13(2)12-11-9/h7-8,11-12,15H,6H2,1-5H3;2*5-6,8,10H,3-4H2,1-2H3/t8-,11?,12+;2*6-,8-/m000/s1/i5+1D3;2*2+1D3
InChIKeyOGTUWGFVHBTDAT-BNBPFERTSA-N
XLogP1.16
TPSA205.73 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one) with MolForge

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Related Compounds

2-methyl-6-(1-methylimidazol-4-yl)piperidin-4-one
CID 82401919
tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304074
4-(1-methyltriazol-4-yl)piperidine-2,6-dione
CID 130599132
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
CID 175957465
CID 175957465
tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 139669378
cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one
CID 177071389
tert-butyl 5-chloro-4-(6-methylpiperazin-2-yl)pyrazole-1-carboxylate
CID 139343580
tert-butyl 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylate
CID 165484533
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 168826756
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076
tert-butyl 4-methyl-8-oxo-2,3,4,7-tetrahydro-1H-2,6-naphthyridine-3-carboxylate
CID 67429177

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)?
The IUPAC name of tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one) (CID 165042004) is tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one).
What is the SMILES notation for tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)?
The canonical SMILES for tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one) is [2H][13C]([2H])([2H])n1cc([C@@H]2CC(=O)C[C@H](C)N2)nn1.[2H][13C]([2H])([2H])n1cc([C@@H]2CC(=O)C[C@H](C)N2)nn1.[2H][13C]([2H])([2H])n1cc([C@H]2N[C@@H](C)CC(=O)C2C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)?
The InChIKey is OGTUWGFVHBTDAT-BNBPFERTSA-N. The full InChI is InChI=1S/C14H22N4O3.2C9H14N4O/c1-8-6-10(19)11(13(20)21-14(2,3)4)12(15-8)9-7-18(5)17-16-9;2*1-6-3-7(14)4-8(10-6)9-5-13(2)12-11-9/h7-8,11-12,15H,6H2,1-5H3;2*5-6,8,10H,3-4H2,1-2H3/t8-,11?,12+;2*6-,8-/m000/s1/i5+1D3;2*2+1D3.
What are the key properties of tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one)?
tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one) has a molecular weight of 694.86 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-6-methyl-4-oxo-2-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidine-3-carboxylate;bis((2S,6S)-2-methyl-6-[1-(trideuterio(113C)methyl)triazol-4-yl]piperidin-4-one) is sourced from PubChem (CID 165042004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).