tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane

C33H70N6O4 — CID 157406661

IUPACtert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
SMILESC.CC1CN(C(=O)OC(C)(C)C)CC(C)N1.CCN1C(C)CN(C(=O)OC(C)(C)C)CC1C.CCN1C(C)CNCC1C
InChIInChI=1S/C13H26N2O2.C11H22N2O2.C8H18N2.CH4/c1-7-15-10(2)8-14(9-11(15)3)12(16)17-13(4,5)6;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-4-10-7(2)5-9-6-8(10)3;/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3;7-9H,4-6H2,1-3H3;1H4
InChIKeyBNUIDLDKFXOMEW-UHFFFAOYSA-N
MW614.96 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane

tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane (PubChem CID 157406661) has the molecular formula C33H70N6O4 and a molecular weight of 614.96 g/mol. Its IUPAC name is tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane.

Molecular Properties

Compound Nametert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
PubChem CID157406661
Molecular FormulaC33H70N6O4
Molecular Weight614.96 g/mol
Exact Mass614.55
IUPAC Nametert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
SMILESC.CC1CN(C(=O)OC(C)(C)C)CC(C)N1.CCN1C(C)CN(C(=O)OC(C)(C)C)CC1C.CCN1C(C)CNCC1C
InChIInChI=1S/C13H26N2O2.C11H22N2O2.C8H18N2.CH4/c1-7-15-10(2)8-14(9-11(15)3)12(16)17-13(4,5)6;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-4-10-7(2)5-9-6-8(10)3;/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3;7-9H,4-6H2,1-3H3;1H4
InChIKeyBNUIDLDKFXOMEW-UHFFFAOYSA-N
XLogP5.26
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane with MolForge

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Related Compounds

Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 158571516
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
di-tert-butyl (2S)-2-(((1-methylethyl)amino)methyl)-1,4-piperazinedicarboxylate
CID 66582633
CID 66735026
CID 66735026
tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 67235309
Tert-butyl 4-(4-piperazin-1-ylpentan-2-yl)piperazine-1-carboxylate
CID 68402615
tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 72210901
Ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
CID 77148416
tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane?
The IUPAC name of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane (CID 157406661) is tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane.
What is the SMILES notation for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane?
The canonical SMILES for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane is C.CC1CN(C(=O)OC(C)(C)C)CC(C)N1.CCN1C(C)CN(C(=O)OC(C)(C)C)CC1C.CCN1C(C)CNCC1C.
What is the InChIKey of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane?
The InChIKey is BNUIDLDKFXOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C11H22N2O2.C8H18N2.CH4/c1-7-15-10(2)8-14(9-11(15)3)12(16)17-13(4,5)6;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-4-10-7(2)5-9-6-8(10)3;/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3;7-9H,4-6H2,1-3H3;1H4.
What are the key properties of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane?
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane has a molecular weight of 614.96 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane is sourced from PubChem (CID 157406661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).