tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H18N2O3 — CID 175560336

IUPACtert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(/C=N/O)[C@@H]2C1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-5-8-7(4-12-15)9(8)6-13/h4,7-9,15H,5-6H2,1-3H3/b12-4+/t7?,8-,9?/m0/s1
InChIKeyRLUFFBJBECPYEL-IGJIYBTASA-N
MW226.28 g/mol
LogP1.56
Rot. Bonds1

About tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175560336) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175560336
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(/C=N/O)[C@@H]2C1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-5-8-7(4-12-15)9(8)6-13/h4,7-9,15H,5-6H2,1-3H3/b12-4+/t7?,8-,9?/m0/s1
InChIKeyRLUFFBJBECPYEL-IGJIYBTASA-N
XLogP1.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
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,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
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
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175560336) is tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(/C=N/O)[C@@H]2C1.
What is the InChIKey of tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RLUFFBJBECPYEL-IGJIYBTASA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-5-8-7(4-12-15)9(8)6-13/h4,7-9,15H,5-6H2,1-3H3/b12-4+/t7?,8-,9?/m0/s1.
What are the key properties of tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175560336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).