tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C12H22N2O2 — CID 130763288

IUPACtert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC[C@@]1(CN)C2
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-7-9-4-5-12(14,6-9)8-13/h9H,4-8,13H2,1-3H3/t9?,12-/m0/s1
InChIKeyILROOPKXIQCYMQ-ACGXKRRESA-N
MW226.32 g/mol
LogP1.73
Rot. Bonds1

About tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130763288) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130763288
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC[C@@]1(CN)C2
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-7-9-4-5-12(14,6-9)8-13/h9H,4-8,13H2,1-3H3/t9?,12-/m0/s1
InChIKeyILROOPKXIQCYMQ-ACGXKRRESA-N
XLogP1.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,4R)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 96536707
(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
CID 90453386
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 6-amino-1-azaspiro[3.4]octane-1-carboxylate
CID 138112241
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 6-(aminomethyl)-1-azaspiro[3.5]nonane-1-carboxylate
CID 155892408
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl (2S,4R)-2-(aminomethyl)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
CID 173254372
tert-butyl 6-(aminomethyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 146049689
tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 130763288) is tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC[C@@]1(CN)C2.
What is the InChIKey of tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ILROOPKXIQCYMQ-ACGXKRRESA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-7-9-4-5-12(14,6-9)8-13/h9H,4-8,13H2,1-3H3/t9?,12-/m0/s1.
What are the key properties of tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130763288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).