tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane

C16H25N3O3S — CID 158736085

IUPACtert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2)[C@H](C(N)=O)C1.S
InChIInChI=1S/C16H23N3O3.H2S/c1-16(2,3)22-15(21)18-9-10-19(13(11-18)14(17)20)12-7-5-4-6-8-12;/h4-8,13H,9-11H2,1-3H3,(H2,17,20);1H2/t13-;/m0./s1
InChIKeyILRSKQZHSSKSPM-ZOWNYOTGSA-N
MW339.46 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane

tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane (PubChem CID 158736085) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
PubChem CID158736085
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2)[C@H](C(N)=O)C1.S
InChIInChI=1S/C16H23N3O3.H2S/c1-16(2,3)22-15(21)18-9-10-19(13(11-18)14(17)20)12-7-5-4-6-8-12;/h4-8,13H,9-11H2,1-3H3,(H2,17,20);1H2/t13-;/m0./s1
InChIKeyILRSKQZHSSKSPM-ZOWNYOTGSA-N
XLogP1.71
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 23121838
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
CID 45073121
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane (CID 158736085) is tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCN(c2ccccc2)[C@H](C(N)=O)C1.S.
What is the InChIKey of tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane?
The InChIKey is ILRSKQZHSSKSPM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H23N3O3.H2S/c1-16(2,3)22-15(21)18-9-10-19(13(11-18)14(17)20)12-7-5-4-6-8-12;/h4-8,13H,9-11H2,1-3H3,(H2,17,20);1H2/t13-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane?
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane has a molecular weight of 339.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane is sourced from PubChem (CID 158736085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).