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

C41H78N10O10 — CID 158810392

IUPACtert-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
SMILESC.C.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
InChIInChI=1S/C17H30N4O4.C11H20N4O2.C11H20N2O4.2CH4/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);2*1H4
InChIKeyIUPLRCDZMJRMGX-UHFFFAOYSA-N
MW871.13 g/mol
LogP0.32
Rot. Bonds6

About 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

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 (PubChem CID 158810392) has the molecular formula C41H78N10O10 and a molecular weight of 871.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158810392
Molecular FormulaC41H78N10O10
Molecular Weight871.13 g/mol
Exact Mass870.59
IUPAC Nametert-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
SMILESC.C.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
InChIInChI=1S/C17H30N4O4.C11H20N4O2.C11H20N2O4.2CH4/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);2*1H4
InChIKeyIUPLRCDZMJRMGX-UHFFFAOYSA-N
XLogP0.32
TPSA199.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.13
LogP ≤ 50.32
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;methane;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

2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate
CID 58735548
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
CID 160553171
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl (3S)-3-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 177302136
ethane;2-piperazin-1-ylacetic acid
CID 143723779
methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 154447183
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
2-[4-(2-methyl-2-piperazin-1-ylpropanoyl)piperazin-1-yl]acetic acid
CID 80547819
tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
CID 157063103

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;methane;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;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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.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;methane;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 IUPLRCDZMJRMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4.C11H20N4O2.C11H20N2O4.2CH4/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);2*1H4.
What are the key properties of 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?
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 has a molecular weight of 871.13 g/mol, XLogP of 0.32, 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;methane;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 158810392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).