tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one

C41H76N12O11 — CID 158698652

IUPACtert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one
SMILESC.CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCNC(=O)C2)CC1.CC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.O=C1CN(C(=O)CN2CCNCC2)CCN1.O=C1CNCCN1
InChIInChI=1S/C15H26N4O4.C11H20N2O4.C10H18N4O2.C4H8N2O.CH4/c1-15(2,3)23-14(22)18-8-6-17(7-9-18)11-13(21)19-5-4-16-12(20)10-19;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;15-9-7-14(6-3-12-9)10(16)8-13-4-1-11-2-5-13;7-4-3-5-1-2-6-4;/h4-11H2,1-3H3,(H,16,20);4-8H2,1-3H3,(H,14,15);11H,1-8H2,(H,12,15);5H,1-3H2,(H,6,7);1H4
InChIKeyIHGHUTTXBDKMRD-UHFFFAOYSA-N
MW913.13 g/mol
LogP-2.69
Rot. Bonds6

About tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one

tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one (PubChem CID 158698652) has the molecular formula C41H76N12O11 and a molecular weight of 913.13 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one
PubChem CID158698652
Molecular FormulaC41H76N12O11
Molecular Weight913.13 g/mol
Exact Mass912.58
IUPAC Nametert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one
SMILESC.CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCNC(=O)C2)CC1.CC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.O=C1CN(C(=O)CN2CCNCC2)CCN1.O=C1CNCCN1
InChIInChI=1S/C15H26N4O4.C11H20N2O4.C10H18N4O2.C4H8N2O.CH4/c1-15(2,3)23-14(22)18-8-6-17(7-9-18)11-13(21)19-5-4-16-12(20)10-19;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;15-9-7-14(6-3-12-9)10(16)8-13-4-1-11-2-5-13;7-4-3-5-1-2-6-4;/h4-11H2,1-3H3,(H,16,20);4-8H2,1-3H3,(H,14,15);11H,1-8H2,(H,12,15);5H,1-3H2,(H,6,7);1H4
InChIKeyIHGHUTTXBDKMRD-UHFFFAOYSA-N
XLogP-2.69
TPSA258.08 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.13
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one with MolForge

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Related Compounds

Tert-butyl 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazine-1-carboxylate;2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-2-piperazin-1-ylethanone;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 157108507
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 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate;2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;2-(2-methylpiperazin-1-yl)-1-morpholin-4-ylethanone;morpholine
CID 158201420
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 158694915
Tert-butyl 3-methyl-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]piperazine-1-carboxylate;methane;1-methyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 158810392
Tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate;methane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;2-(2-methylpiperazin-1-yl)-1-morpholin-4-ylethanone;morpholine
CID 159578613
Tert-butyl 3-methyl-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]piperazine-1-carboxylate;1-methyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 159695309
Tert-butyl 4-methylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;piperazine;1-piperazin-1-ylethanone
CID 160155608
Tert-butyl 4-(2-morpholin-4-ylethyl)-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-(2-morpholin-4-ylethyl)piperazin-2-one
CID 161590560
Tert-butyl 4-(2-morpholin-4-ylethyl)-3-oxopiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-morpholin-4-ylethyl)piperazin-2-one
CID 161948695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one?
The IUPAC name of tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one (CID 158698652) is tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one.
What is the SMILES notation for tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one?
The canonical SMILES for tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one is C.CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCNC(=O)C2)CC1.CC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.O=C1CN(C(=O)CN2CCNCC2)CCN1.O=C1CNCCN1.
What is the InChIKey of tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one?
The InChIKey is IHGHUTTXBDKMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4.C11H20N2O4.C10H18N4O2.C4H8N2O.CH4/c1-15(2,3)23-14(22)18-8-6-17(7-9-18)11-13(21)19-5-4-16-12(20)10-19;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;15-9-7-14(6-3-12-9)10(16)8-13-4-1-11-2-5-13;7-4-3-5-1-2-6-4;/h4-11H2,1-3H3,(H,16,20);4-8H2,1-3H3,(H,14,15);11H,1-8H2,(H,12,15);5H,1-3H2,(H,6,7);1H4.
What are the key properties of tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one?
tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one has a molecular weight of 913.13 g/mol, XLogP of -2.69, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one is sourced from PubChem (CID 158698652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).