tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H20N2O2 — CID 98125344

IUPACtert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCNC1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-8(6-13)9(7)12-4/h7-9,12H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeySSLHAXMFLXPQSV-HTQZYQBOSA-N
MW212.29 g/mol
LogP1.07
Rot. Bonds1

About tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 98125344) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID98125344
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCNC1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-8(6-13)9(7)12-4/h7-9,12H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeySSLHAXMFLXPQSV-HTQZYQBOSA-N
XLogP1.07
TPSA41.57 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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238572
tert-butyl 6-(3-methylpentan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238670
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 98125344) is tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CNC1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SSLHAXMFLXPQSV-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-8(6-13)9(7)12-4/h7-9,12H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 98125344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).