tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate

C18H24N2O4S — CID 46184742

IUPACtert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate
SMILESCN1CC(=O)N(C)C(SCc2ccccc2)(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H24N2O4S/c1-17(2,3)24-16(23)18(25-12-13-9-7-6-8-10-13)15(22)19(4)11-14(21)20(18)5/h6-10H,11-12H2,1-5H3
InChIKeyFHDMMCXYHTYUIZ-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate

tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate (PubChem CID 46184742) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate
PubChem CID46184742
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nametert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate
SMILESCN1CC(=O)N(C)C(SCc2ccccc2)(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H24N2O4S/c1-17(2,3)24-16(23)18(25-12-13-9-7-6-8-10-13)15(22)19(4)11-14(21)20(18)5/h6-10H,11-12H2,1-5H3
InChIKeyFHDMMCXYHTYUIZ-UHFFFAOYSA-N
XLogP1.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzylsulfanyl-4-methyl-3,6-dioxopiperazine-2-carboxylate
CID 102419006
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
CID 132536492
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
CID 10957685
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 138981235
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate?
The IUPAC name of tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate (CID 46184742) is tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate is CN1CC(=O)N(C)C(SCc2ccccc2)(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate?
The InChIKey is FHDMMCXYHTYUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-17(2,3)24-16(23)18(25-12-13-9-7-6-8-10-13)15(22)19(4)11-14(21)20(18)5/h6-10H,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate?
tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 46184742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).