tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate

C23H30N4O3 — CID 178079687

IUPACtert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)[C@H](/C(N)=N/O)C1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(28)26-14-15-27(19(16-26)21(24)25-29)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,29H,14-16H2,1-3H3,(H2,24,25)/t19-/m0/s1
InChIKeyJBUIVSICUJCKQB-IBGZPJMESA-N
MW410.52 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate

tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate (PubChem CID 178079687) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
PubChem CID178079687
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)[C@H](/C(N)=N/O)C1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(28)26-14-15-27(19(16-26)21(24)25-29)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,29H,14-16H2,1-3H3,(H2,24,25)/t19-/m0/s1
InChIKeyJBUIVSICUJCKQB-IBGZPJMESA-N
XLogP3.44
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate
CID 178079722
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
CID 158736085
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
CID 129460310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate (CID 178079687) is tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2ccccc2)[C@H](/C(N)=N/O)C1.
What is the InChIKey of tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is JBUIVSICUJCKQB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(28)26-14-15-27(19(16-26)21(24)25-29)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,29H,14-16H2,1-3H3,(H2,24,25)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 178079687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).