tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate

C17H23N3O4 — CID 169115760

IUPACtert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(N)=O)C(c2ccccc2)C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)19-9-10-20(15(22)14(18)21)13(11-19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)
InChIKeySERVDABKSGQKJT-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.29
Rot. Bonds1

About tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate

tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate (PubChem CID 169115760) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
PubChem CID169115760
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(N)=O)C(c2ccccc2)C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)19-9-10-20(15(22)14(18)21)13(11-19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)
InChIKeySERVDABKSGQKJT-UHFFFAOYSA-N
XLogP1.29
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 169115911
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tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
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CID 118427975
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
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 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate (CID 169115760) is tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(N)=O)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?
The InChIKey is SERVDABKSGQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)19-9-10-20(15(22)14(18)21)13(11-19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 169115760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).