tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate

C11H18N2O2 — CID 70661588

IUPACtert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C2C[C@H]1C[C@H]2N
InChIInChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-7-4-8(13)5-9(7)12/h6,8-9H,4-5,12H2,1-3H3/t8-,9+/m0/s1
InChIKeyKOLXIPOSLKMFBQ-DTWKUNHWSA-N
MW210.28 g/mol
LogP1.61
Rot. Bonds

About tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate

tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate (PubChem CID 70661588) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate
PubChem CID70661588
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C2C[C@H]1C[C@H]2N
InChIInChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-7-4-8(13)5-9(7)12/h6,8-9H,4-5,12H2,1-3H3/t8-,9+/m0/s1
InChIKeyKOLXIPOSLKMFBQ-DTWKUNHWSA-N
XLogP1.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-amino-5-methyl-2H-pyrazine-1-carboxylate
CID 95567113
tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 130665668
tert-butyl 6-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155892056
tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 2-tert-butyl-2H-pyridine-1-carboxylate
CID 167590283
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate (CID 70661588) is tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate is CC(C)(C)OC(=O)N1C=C2C[C@H]1C[C@H]2N.
What is the InChIKey of tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate?
The InChIKey is KOLXIPOSLKMFBQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-7-4-8(13)5-9(7)12/h6,8-9H,4-5,12H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate?
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.1]hept-3-ene-2-carboxylate is sourced from PubChem (CID 70661588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).