3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione

C13H23N3O4S — CID 79619740

IUPAC3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione
SMILESCC1(C)NCC(=O)N(CC2CCCN(S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C13H23N3O4S/c1-13(2)12(18)16(11(17)7-14-13)9-10-5-4-6-15(8-10)21(3,19)20/h10,14H,4-9H2,1-3H3
InChIKeyPTMOXIHWAMTEIA-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.61
Rot. Bonds3

About 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione

3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione (PubChem CID 79619740) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione
PubChem CID79619740
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione
SMILESCC1(C)NCC(=O)N(CC2CCCN(S(C)(=O)=O)C2)C1=O
InChIInChI=1S/C13H23N3O4S/c1-13(2)12(18)16(11(17)7-14-13)9-10-5-4-6-15(8-10)21(3,19)20/h10,14H,4-9H2,1-3H3
InChIKeyPTMOXIHWAMTEIA-UHFFFAOYSA-N
XLogP-0.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
CID 79622206
7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 79620243
5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 79611508
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
2,2-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3H-indole
CID 131962697
5-(aminomethyl)-3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-oxazolidin-2-one
CID 112594219
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79613133
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione (CID 79619740) is 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione is CC1(C)NCC(=O)N(CC2CCCN(S(C)(=O)=O)C2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione?
The InChIKey is PTMOXIHWAMTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-13(2)12(18)16(11(17)7-14-13)9-10-5-4-6-15(8-10)21(3,19)20/h10,14H,4-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione?
3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione has a molecular weight of 317.41 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 79619740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).