tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate

C24H28N4O4 — CID 178079722

IUPACtert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)[C@H](c2noc(=O)[nH]2)C1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)31-23(30)27-14-15-28(19(16-27)21-25-22(29)32-26-21)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,25,26,29)/t19-/m0/s1
InChIKeyMWKQMVBHZHVGHK-IBGZPJMESA-N
MW436.51 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate

tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate (PubChem CID 178079722) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate
PubChem CID178079722
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)[C@H](c2noc(=O)[nH]2)C1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)31-23(30)27-14-15-28(19(16-27)21-25-22(29)32-26-21)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,25,26,29)/t19-/m0/s1
InChIKeyMWKQMVBHZHVGHK-IBGZPJMESA-N
XLogP3.75
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
CID 129460310
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate (CID 178079722) is tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)[C@H](c2noc(=O)[nH]2)C1.
What is the InChIKey of tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate?
The InChIKey is MWKQMVBHZHVGHK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)31-23(30)27-14-15-28(19(16-27)21-25-22(29)32-26-21)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,25,26,29)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate?
tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 178079722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).