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

C10H19ClN2O2 — CID 71721058

IUPACtert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CNCC1C2.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7;/h7-8,11H,4-6H2,1-3H3;1H
InChIKeyUMGNFLGKWBKYAU-UHFFFAOYSA-N
MW234.73 g/mol
LogP1.39
Rot. Bonds

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

tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride (PubChem CID 71721058) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
PubChem CID71721058
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CNCC1C2.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7;/h7-8,11H,4-6H2,1-3H3;1H
InChIKeyUMGNFLGKWBKYAU-UHFFFAOYSA-N
XLogP1.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
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 (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 163335435
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride (CID 71721058) is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C2CNCC1C2.Cl.
What is the InChIKey of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride?
The InChIKey is UMGNFLGKWBKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7;/h7-8,11H,4-6H2,1-3H3;1H.
What are the key properties of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride?
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride has a molecular weight of 234.73 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride is sourced from PubChem (CID 71721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).