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

C39H70N10O10 — CID 159695309

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.CC1CN(C(=O)OC(C)(C)C)CCN1CC(=O)N1CCN(C)C(=O)C1.CN1CCN(C(=O)CN2CCNCC2)CC1=O
InChIInChI=1S/C17H30N4O4.C11H20N4O2.C11H20N2O4/c1-13-10-21(16(24)25-17(2,3)4)9-8-19(13)12-15(23)20-7-6-18(5)14(22)11-20;1-13-6-7-15(9-10(13)16)11(17)8-14-4-2-12-3-5-14;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15/h13H,6-12H2,1-5H3;12H,2-9H2,1H3;4-8H2,1-3H3,(H,14,15)
InChIKeyMWXWWCTUXCCRAI-UHFFFAOYSA-N
MW839.05 g/mol
LogP-0.96
Rot. Bonds6

About 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

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 (PubChem CID 159695309) has the molecular formula C39H70N10O10 and a molecular weight of 839.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159695309
Molecular FormulaC39H70N10O10
Molecular Weight839.05 g/mol
Exact Mass838.53
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.CC1CN(C(=O)OC(C)(C)C)CCN1CC(=O)N1CCN(C)C(=O)C1.CN1CCN(C(=O)CN2CCNCC2)CC1=O
InChIInChI=1S/C17H30N4O4.C11H20N4O2.C11H20N2O4/c1-13-10-21(16(24)25-17(2,3)4)9-8-19(13)12-15(23)20-7-6-18(5)14(22)11-20;1-13-6-7-15(9-10(13)16)11(17)8-14-4-2-12-3-5-14;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15/h13H,6-12H2,1-5H3;12H,2-9H2,1H3;4-8H2,1-3H3,(H,14,15)
InChIKeyMWXWWCTUXCCRAI-UHFFFAOYSA-N
XLogP-0.96
TPSA199.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 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 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 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
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 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 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2,4-di(propan-2-yl)piperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3,5-dimethyl-1-propan-2-ylpiperazine;1,3-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperazine;1-ethyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperidine;4-propan-2-ylpiperazin-2-one
CID 160968562
tert-butyl 3-(dimethylcarbamoyl)morpholine-4-carboxylate;4-O-tert-butyl 3-O-methyl morpholine-3,4-dicarboxylate;N,N-dimethylmorpholine-3-carboxamide;methane;N-methylmethanamine;methyl morpholine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid;hydrochloride
CID 161336088
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 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2,4-di(propan-2-yl)piperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3,5-dimethyl-1-propan-2-ylpiperazine;1,3-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperazine;1-ethyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperidine;4-propan-2-ylpiperazin-2-one
CID 161689839
2-(tert-butylamino)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;tert-butyl N-tert-butyl-N-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;4-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;bis(2-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)ethanone);3-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 161901265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.CC1CN(C(=O)OC(C)(C)C)CCN1CC(=O)N1CCN(C)C(=O)C1.CN1CCN(C(=O)CN2CCNCC2)CC1=O.
What is the InChIKey of 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?
The InChIKey is MWXWWCTUXCCRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4.C11H20N4O2.C11H20N2O4/c1-13-10-21(16(24)25-17(2,3)4)9-8-19(13)12-15(23)20-7-6-18(5)14(22)11-20;1-13-6-7-15(9-10(13)16)11(17)8-14-4-2-12-3-5-14;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15/h13H,6-12H2,1-5H3;12H,2-9H2,1H3;4-8H2,1-3H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 839.05 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159695309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).