bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate

C35H56N6O9 — CID 158096506

IUPACbis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate
SMILESCC#CCN1CCN(C(=O)OC(C)(C)C)CC1=O.CC#CCN1CCN(C(=O)OC(C)(C)C)CC1=O.CC(C)(C)OC(=O)N1CCNC(=O)C1
InChIInChI=1S/2C13H20N2O3.C9H16N2O3/c2*1-5-6-7-14-8-9-15(10-11(14)16)12(17)18-13(2,3)4;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h2*7-10H2,1-4H3;4-6H2,1-3H3,(H,10,12)
InChIKeyFOSRJLOSUMUYRV-UHFFFAOYSA-N
MW704.87 g/mol
LogP2.53
Rot. Bonds2

About bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate

bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate (PubChem CID 158096506) has the molecular formula C35H56N6O9 and a molecular weight of 704.87 g/mol. Its IUPAC name is bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate
PubChem CID158096506
Molecular FormulaC35H56N6O9
Molecular Weight704.87 g/mol
Exact Mass704.41
IUPAC Namebis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate
SMILESCC#CCN1CCN(C(=O)OC(C)(C)C)CC1=O.CC#CCN1CCN(C(=O)OC(C)(C)C)CC1=O.CC(C)(C)OC(=O)N1CCNC(=O)C1
InChIInChI=1S/2C13H20N2O3.C9H16N2O3/c2*1-5-6-7-14-8-9-15(10-11(14)16)12(17)18-13(2,3)4;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h2*7-10H2,1-4H3;4-6H2,1-3H3,(H,10,12)
InChIKeyFOSRJLOSUMUYRV-UHFFFAOYSA-N
XLogP2.53
TPSA158.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
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CID 58735716
tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142240393
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)
CID 157211596
Tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one
CID 157297779
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
CID 157406661
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CID 157537237
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
CID 158493738
Tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one
CID 159169364
Tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride
CID 159441067
tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-(2,3-dioxopiperazin-1-yl)ethyl]-N-methylcarbamate
CID 160336473
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
CID 160380500

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate?
The IUPAC name of bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate (CID 158096506) is bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate.
What is the SMILES notation for bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate?
The canonical SMILES for bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate is CC#CCN1CCN(C(=O)OC(C)(C)C)CC1=O.CC#CCN1CCN(C(=O)OC(C)(C)C)CC1=O.CC(C)(C)OC(=O)N1CCNC(=O)C1.
What is the InChIKey of bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate?
The InChIKey is FOSRJLOSUMUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N2O3.C9H16N2O3/c2*1-5-6-7-14-8-9-15(10-11(14)16)12(17)18-13(2,3)4;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h2*7-10H2,1-4H3;4-6H2,1-3H3,(H,10,12).
What are the key properties of bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate?
bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate has a molecular weight of 704.87 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 158096506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).