tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride

C23H47Cl3N4O2 — CID 164978891

IUPACtert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
SMILESCC(C)N1C2CCC1CN(C(=O)OC(C)(C)C)C2.CC(C)N1C2CCC1CNC2.Cl.Cl.Cl
InChIInChI=1S/C14H26N2O2.C9H18N2.3ClH/c1-10(2)16-11-6-7-12(16)9-15(8-11)13(17)18-14(3,4)5;1-7(2)11-8-3-4-9(11)6-10-5-8;;;/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3*1H
InChIKeyFDSFWAXSGQCLJN-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride

tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride (PubChem CID 164978891) has the molecular formula C23H47Cl3N4O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride.

Molecular Properties

Compound Nametert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
PubChem CID164978891
Molecular FormulaC23H47Cl3N4O2
Molecular Weight518.01 g/mol
Exact Mass516.28
IUPAC Nametert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
SMILESCC(C)N1C2CCC1CN(C(=O)OC(C)(C)C)C2.CC(C)N1C2CCC1CNC2.Cl.Cl.Cl
InChIInChI=1S/C14H26N2O2.C9H18N2.3ClH/c1-10(2)16-11-6-7-12(16)9-15(8-11)13(17)18-14(3,4)5;1-7(2)11-8-3-4-9(11)6-10-5-8;;;/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3*1H
InChIKeyFDSFWAXSGQCLJN-UHFFFAOYSA-N
XLogP4.57
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride with MolForge

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Related Compounds

tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 155708042
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The IUPAC name of tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride (CID 164978891) is tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride.
What is the SMILES notation for tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The canonical SMILES for tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride is CC(C)N1C2CCC1CN(C(=O)OC(C)(C)C)C2.CC(C)N1C2CCC1CNC2.Cl.Cl.Cl.
What is the InChIKey of tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The InChIKey is FDSFWAXSGQCLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.C9H18N2.3ClH/c1-10(2)16-11-6-7-12(16)9-15(8-11)13(17)18-14(3,4)5;1-7(2)11-8-3-4-9(11)6-10-5-8;;;/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3*1H.
What are the key properties of tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride has a molecular weight of 518.01 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride is sourced from PubChem (CID 164978891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).