tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C11H20N2O3 — CID 124704153

IUPACtert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(CN)C[C@H]1CO2
InChIInChI=1S/C11H20N2O3/c1-10(2,3)16-9(14)13-7-11(6-12)4-8(13)5-15-11/h8H,4-7,12H2,1-3H3/t8-,11-/m0/s1
InChIKeyNROFQLXUAGEBRC-KWQFWETISA-N
MW228.29 g/mol
LogP0.72
Rot. Bonds1

About tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 124704153) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID124704153
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(CN)C[C@H]1CO2
InChIInChI=1S/C11H20N2O3/c1-10(2,3)16-9(14)13-7-11(6-12)4-8(13)5-15-11/h8H,4-7,12H2,1-3H3/t8-,11-/m0/s1
InChIKeyNROFQLXUAGEBRC-KWQFWETISA-N
XLogP0.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 131676424
tert-butyl (5S)-5-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate
CID 155291086
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 (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 71743237
tert-butyl 8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 78166496
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050489
tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 121229340
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 124704153) is tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(CN)C[C@H]1CO2.
What is the InChIKey of tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is NROFQLXUAGEBRC-KWQFWETISA-N. The full InChI is InChI=1S/C11H20N2O3/c1-10(2,3)16-9(14)13-7-11(6-12)4-8(13)5-15-11/h8H,4-7,12H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 124704153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).