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

C24H48N4O4 — CID 161340584

IUPACtert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1.CCN1C(C)CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C13H26N2O2.C11H22N2O2/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/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3
InChIKeyVMPMZZOOMZWTSV-UHFFFAOYSA-N
MW456.67 g/mol
LogP3.94
Rot. Bonds1

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

tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 161340584) has the molecular formula C24H48N4O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
PubChem CID161340584
Molecular FormulaC24H48N4O4
Molecular Weight456.67 g/mol
Exact Mass456.37
IUPAC Nametert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1.CCN1C(C)CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C13H26N2O2.C11H22N2O2/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/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3
InChIKeyVMPMZZOOMZWTSV-UHFFFAOYSA-N
XLogP3.94
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
CID 155904722
(1-amino-2-methylpropan-2-yl) (3R,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 154966065
potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide
CID 165128108
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine
CID 161193470
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844

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?
The IUPAC name of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate (CID 161340584) is tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)N1.CCN1C(C)CN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is VMPMZZOOMZWTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C11H22N2O2/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/h10-11H,7-9H2,1-6H3;8-9,12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 456.67 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 161340584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).