tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride

C11H23ClN2O2 — CID 71720972

IUPACtert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.Cl
InChIInChI=1S/C11H22N2O2.ClH/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;/h8-9,12H,6-7H2,1-5H3;1H/t8-,9-;/m0./s1
InChIKeyWJAUINYFWZWJQK-OZZZDHQUSA-N
MW250.77 g/mol
LogP2.03
Rot. Bonds

About tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride

tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 71720972) has the molecular formula C11H23ClN2O2 and a molecular weight of 250.77 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
PubChem CID71720972
Molecular FormulaC11H23ClN2O2
Molecular Weight250.77 g/mol
Exact Mass250.14
IUPAC Nametert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.Cl
InChIInChI=1S/C11H22N2O2.ClH/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;/h8-9,12H,6-7H2,1-5H3;1H/t8-,9-;/m0./s1
InChIKeyWJAUINYFWZWJQK-OZZZDHQUSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 161340584
tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
CID 155904722
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
(1-amino-2-methylpropan-2-yl) (3R,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 154966065
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
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
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride (CID 71720972) is tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.Cl.
What is the InChIKey of tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is WJAUINYFWZWJQK-OZZZDHQUSA-N. The full InChI is InChI=1S/C11H22N2O2.ClH/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;/h8-9,12H,6-7H2,1-5H3;1H/t8-,9-;/m0./s1.
What are the key properties of tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride?
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 250.77 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 71720972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).