tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride

C15H31ClN2O2 — CID 171703235

IUPACtert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
SMILESCC.CC(C)(C)OC(=O)N1CC2CCC(C1)C2CN.Cl
InChIInChI=1S/C13H24N2O2.C2H6.ClH/c1-13(2,3)17-12(16)15-7-9-4-5-10(8-15)11(9)6-14;1-2;/h9-11H,4-8,14H2,1-3H3;1-2H3;1H
InChIKeyMINDIGPJSXNAHV-UHFFFAOYSA-N
MW306.88 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride

tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride (PubChem CID 171703235) has the molecular formula C15H31ClN2O2 and a molecular weight of 306.88 g/mol. Its IUPAC name is tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
PubChem CID171703235
Molecular FormulaC15H31ClN2O2
Molecular Weight306.88 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
SMILESCC.CC(C)(C)OC(=O)N1CC2CCC(C1)C2CN.Cl
InChIInChI=1S/C13H24N2O2.C2H6.ClH/c1-13(2,3)17-12(16)15-7-9-4-5-10(8-15)11(9)6-14;1-2;/h9-11H,4-8,14H2,1-3H3;1-2H3;1H
InChIKeyMINDIGPJSXNAHV-UHFFFAOYSA-N
XLogP3.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride with MolForge

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Related Compounds

tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964
tert-butyl 3-(aminomethyl)-4-cyclopropylpiperidine-1-carboxylate
CID 83919927
tert-butyl 4-(aminomethyl)-3-cyclopropylpiperidine-1-carboxylate
CID 84804780
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
CID 84812489
tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115051928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride?
The IUPAC name of tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride (CID 171703235) is tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride.
What is the SMILES notation for tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride?
The canonical SMILES for tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride is CC.CC(C)(C)OC(=O)N1CC2CCC(C1)C2CN.Cl.
What is the InChIKey of tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride?
The InChIKey is MINDIGPJSXNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C2H6.ClH/c1-13(2,3)17-12(16)15-7-9-4-5-10(8-15)11(9)6-14;1-2;/h9-11H,4-8,14H2,1-3H3;1-2H3;1H.
What are the key properties of tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride?
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride has a molecular weight of 306.88 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride is sourced from PubChem (CID 171703235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).