tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H24N2O3 — CID 117050489

IUPACtert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CC2(O)CN
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-9-4-5-10(15)6-13(9,17)8-14/h9-10,17H,4-8,14H2,1-3H3
InChIKeyDOMUYQLTFWAIGZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.10
Rot. Bonds1

About tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 117050489) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID117050489
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CC2(O)CN
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-9-4-5-10(15)6-13(9,17)8-14/h9-10,17H,4-8,14H2,1-3H3
InChIKeyDOMUYQLTFWAIGZ-UHFFFAOYSA-N
XLogP1.10
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

2-[5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]acetic acid
CID 117050503
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 135393135
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 162524219
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 117050489) is tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CC2(O)CN.
What is the InChIKey of tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DOMUYQLTFWAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-7-9-4-5-10(15)6-13(9,17)8-14/h9-10,17H,4-8,14H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 117050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).