tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H24N2O3 — CID 117275876

IUPACtert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(CN)C2
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-10-4-9(6-14)5-11(15)8-17-7-10/h9-11H,4-8,14H2,1-3H3
InChIKeyXLIZICSGLLQNCP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.36
Rot. Bonds1

About tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 117275876) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID117275876
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(CN)C2
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-10-4-9(6-14)5-11(15)8-17-7-10/h9-11H,4-8,14H2,1-3H3
InChIKeyXLIZICSGLLQNCP-UHFFFAOYSA-N
XLogP1.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786
9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 122411578
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938788
tert-butyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938642
tert-butyl 7-(3-ethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938011
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 7-[3-(2-ethoxyethoxy)propanoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945284
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 117275876) is tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(CN)C2.
What is the InChIKey of tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XLIZICSGLLQNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-10-4-9(6-14)5-11(15)8-17-7-10/h9-11H,4-8,14H2,1-3H3.
What are the key properties of tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 117275876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).