tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride

C17H33ClN4O2 — CID 164997417

IUPACtert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
SMILESCN1C2CC1CN(C(=O)OC(C)(C)C)C2.CN1C2CNCC1C2.Cl
InChIInChI=1S/C11H20N2O2.C6H12N2.ClH/c1-11(2,3)15-10(14)13-6-8-5-9(7-13)12(8)4;1-8-5-2-6(8)4-7-3-5;/h8-9H,5-7H2,1-4H3;5-7H,2-4H2,1H3;1H
InChIKeyRJIMJHDAZVRYNW-UHFFFAOYSA-N
MW360.93 g/mol
LogP1.39
Rot. Bonds

About tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride

tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride (PubChem CID 164997417) has the molecular formula C17H33ClN4O2 and a molecular weight of 360.93 g/mol. Its IUPAC name is tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
PubChem CID164997417
Molecular FormulaC17H33ClN4O2
Molecular Weight360.93 g/mol
Exact Mass360.23
IUPAC Nametert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
SMILESCN1C2CC1CN(C(=O)OC(C)(C)C)C2.CN1C2CNCC1C2.Cl
InChIInChI=1S/C11H20N2O2.C6H12N2.ClH/c1-11(2,3)15-10(14)13-6-8-5-9(7-13)12(8)4;1-8-5-2-6(8)4-7-3-5;/h8-9H,5-7H2,1-4H3;5-7H,2-4H2,1H3;1H
InChIKeyRJIMJHDAZVRYNW-UHFFFAOYSA-N
XLogP1.39
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 156697015
Tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride
CID 159432705
tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;N'-tert-butyl-N,N,N'-trimethylethane-1,2-diamine;N'-tert-butyl-N,N,N'-trimethylpropane-1,3-diamine;N,N-diethyl-2-methylpropan-2-amine;N,2-dimethylpropan-2-amine;N-ethyl-2-methylpropan-2-amine;1-methyl-4-propan-2-ylpiperazine;N,N,2-trimethylpropan-2-amine
CID 161464387
Tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 165064121
Tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167664390
Tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84812163
Tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84815567
Tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 102560429
Tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103730079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
The IUPAC name of tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride (CID 164997417) is tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride.
What is the SMILES notation for tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
The canonical SMILES for tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride is CN1C2CC1CN(C(=O)OC(C)(C)C)C2.CN1C2CNCC1C2.Cl.
What is the InChIKey of tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
The InChIKey is RJIMJHDAZVRYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C6H12N2.ClH/c1-11(2,3)15-10(14)13-6-8-5-9(7-13)12(8)4;1-8-5-2-6(8)4-7-3-5;/h8-9H,5-7H2,1-4H3;5-7H,2-4H2,1H3;1H.
What are the key properties of tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride has a molecular weight of 360.93 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride is sourced from PubChem (CID 164997417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).