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

C23H47Cl3N4O2 — CID 165084939

IUPACtert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
SMILESCC(C)N1CC2CCC(C1)N2.CC(C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C14H26N2O2.C9H18N2.3ClH/c1-10(2)15-8-11-6-7-12(9-15)16(11)13(17)18-14(3,4)5;1-7(2)11-5-8-3-4-9(6-11)10-8;;;/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3*1H
InChIKeyDTRWCHWVHWFSGR-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.57
Rot. Bonds2

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

tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride (PubChem CID 165084939) has the molecular formula C23H47Cl3N4O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride.

Molecular Properties

Compound Nametert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
PubChem CID165084939
Molecular FormulaC23H47Cl3N4O2
Molecular Weight518.01 g/mol
Exact Mass516.28
IUPAC Nametert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
SMILESCC(C)N1CC2CCC(C1)N2.CC(C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C14H26N2O2.C9H18N2.3ClH/c1-10(2)15-8-11-6-7-12(9-15)16(11)13(17)18-14(3,4)5;1-7(2)11-5-8-3-4-9(6-11)10-8;;;/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3*1H
InChIKeyDTRWCHWVHWFSGR-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 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride with MolForge

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Related Compounds

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 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
CID 158829702
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The IUPAC name of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride (CID 165084939) is tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride.
What is the SMILES notation for tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The canonical SMILES for tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride is CC(C)N1CC2CCC(C1)N2.CC(C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.Cl.Cl.
What is the InChIKey of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The InChIKey is DTRWCHWVHWFSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.C9H18N2.3ClH/c1-10(2)15-8-11-6-7-12(9-15)16(11)13(17)18-14(3,4)5;1-7(2)11-5-8-3-4-9(6-11)10-8;;;/h10-12H,6-9H2,1-5H3;7-10H,3-6H2,1-2H3;3*1H.
What are the key properties of tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-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 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride is sourced from PubChem (CID 165084939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).