tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

C10H19ClN2O2 — CID 44828565

IUPACtert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;/h7-8,11H,4-6H2,1-3H3;1H/t7-,8-;/m1./s1
InChIKeyXFBFNTNDFXDYEC-SCLLHFNJSA-N
MW234.73 g/mol
LogP1.39
Rot. Bonds

About tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (PubChem CID 44828565) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
PubChem CID44828565
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Nametert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;/h7-8,11H,4-6H2,1-3H3;1H/t7-,8-;/m1./s1
InChIKeyXFBFNTNDFXDYEC-SCLLHFNJSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (CID 44828565) is tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2.Cl.
What is the InChIKey of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The InChIKey is XFBFNTNDFXDYEC-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;/h7-8,11H,4-6H2,1-3H3;1H/t7-,8-;/m1./s1.
What are the key properties of tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-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 (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 44828565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).