tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C11H20N2O2 — CID 130003267

IUPACtert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C2CN
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-7-4-9(13)8(7)5-12/h7-9H,4-6,12H2,1-3H3
InChIKeyXKZNMNKZDDJEEL-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 130003267) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID130003267
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C2CN
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-7-4-9(13)8(7)5-12/h7-9H,4-6,12H2,1-3H3
InChIKeyXKZNMNKZDDJEEL-UHFFFAOYSA-N
XLogP1.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363697
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53306128
tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 164663887
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 130003267) is tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C2CN.
What is the InChIKey of tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is XKZNMNKZDDJEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-7-4-9(13)8(7)5-12/h7-9H,4-6,12H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 130003267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).