tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one

C23H42N4O9 — CID 157297779

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C1CNCCN1
InChIInChI=1S/C10H18O5.C9H16N2O3.C4H8N2O/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;7-4-3-5-1-2-6-4/h1-6H3;4-6H2,1-3H3,(H,10,12);5H,1-3H2,(H,6,7)
InChIKeyBBNRJMUJBKEIAY-UHFFFAOYSA-N
MW518.61 g/mol
LogP1.93
Rot. Bonds

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one (PubChem CID 157297779) has the molecular formula C23H42N4O9 and a molecular weight of 518.61 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one
PubChem CID157297779
Molecular FormulaC23H42N4O9
Molecular Weight518.61 g/mol
Exact Mass518.30
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C1CNCCN1
InChIInChI=1S/C10H18O5.C9H16N2O3.C4H8N2O/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;7-4-3-5-1-2-6-4/h1-6H3;4-6H2,1-3H3,(H,10,12);5H,1-3H2,(H,6,7)
InChIKeyBBNRJMUJBKEIAY-UHFFFAOYSA-N
XLogP1.93
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 398092
[(2-Methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate
CID 58734961
Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 58735716
CID 66735026
CID 66735026
Tert-butyl 4-[2-[(2-aminoacetyl)amino]acetyl]piperazine-1-carboxylate
CID 68493050
Tert-butyl 4-[2-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethyl]-2,6-dioxo-1,5-diazocan-1-ium-1-yl]acetyl]piperazine-1-carboxylate
CID 88146099
tert-butyl (2R,5S)-5-[[(5S)-4,5-dimethyl-2-oxopiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102749
tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90102753
tert-butyl (2R,5S)-5-[[(5R)-4,5-dimethyl-2-oxopiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102966
tert-butyl N-methyl-N-[2-oxo-2-[2-(4-propylpiperazin-1-yl)ethylamino]ethyl]carbamate
CID 130233844
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one (CID 157297779) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one is CC(C)(C)OC(=O)N1CCNC(=O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C1CNCCN1.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one?
The InChIKey is BBNRJMUJBKEIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C9H16N2O3.C4H8N2O/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;7-4-3-5-1-2-6-4/h1-6H3;4-6H2,1-3H3,(H,10,12);5H,1-3H2,(H,6,7).
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one has a molecular weight of 518.61 g/mol, XLogP of 1.93, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 3-oxopiperazine-1-carboxylate;piperazin-2-one is sourced from PubChem (CID 157297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).