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

C12H22N2O3 — CID 71263354

IUPACtert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN1C2COCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-5-9-7-16-8-10(6-14)13(9)4/h9-10H,5-8H2,1-4H3
InChIKeyQMTCSIYSTMMERV-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.94
Rot. Bonds

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

tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 71263354) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID71263354
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN1C2COCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-5-9-7-16-8-10(6-14)13(9)4/h9-10H,5-8H2,1-4H3
InChIKeyQMTCSIYSTMMERV-UHFFFAOYSA-N
XLogP0.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 71263354) is tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CN1C2COCC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is QMTCSIYSTMMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-5-9-7-16-8-10(6-14)13(9)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 71263354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).