tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride

C11H21ClN2O3 — CID 18540411

IUPACtert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)O2.Cl
InChIInChI=1S/C11H20N2O3.ClH/c1-11(2,3)16-10(14)13-6-8-4-12-5-9(7-13)15-8;/h8-9,12H,4-7H2,1-3H3;1H
InChIKeyZJVZEXFJJIKYTR-UHFFFAOYSA-N
MW264.75 g/mol
LogP1.02
Rot. Bonds

About tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride

tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride (PubChem CID 18540411) has the molecular formula C11H21ClN2O3 and a molecular weight of 264.75 g/mol. Its IUPAC name is tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride
PubChem CID18540411
Molecular FormulaC11H21ClN2O3
Molecular Weight264.75 g/mol
Exact Mass264.12
IUPAC Nametert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)O2.Cl
InChIInChI=1S/C11H20N2O3.ClH/c1-11(2,3)16-10(14)13-6-8-4-12-5-9(7-13)15-8;/h8-9,12H,4-7H2,1-3H3;1H
InChIKeyZJVZEXFJJIKYTR-UHFFFAOYSA-N
XLogP1.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride (CID 18540411) is tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2CNCC(C1)O2.Cl.
What is the InChIKey of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride?
The InChIKey is ZJVZEXFJJIKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3.ClH/c1-11(2,3)16-10(14)13-6-8-4-12-5-9(7-13)15-8;/h8-9,12H,4-7H2,1-3H3;1H.
What are the key properties of tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride?
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride has a molecular weight of 264.75 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;hydrochloride is sourced from PubChem (CID 18540411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).