tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H17NO3 — CID 97308002

IUPACtert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(C=O)C1
InChIInChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-5-8-4-11(8,6-12)7-13/h7-8H,4-6H2,1-3H3/t8-,11+/m0/s1
InChIKeyPUTOENHGHDTSSY-GZMMTYOYSA-N
MW211.26 g/mol
LogP1.44
Rot. Bonds1

About tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 97308002) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID97308002
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(C=O)C1
InChIInChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-5-8-4-11(8,6-12)7-13/h7-8H,4-6H2,1-3H3/t8-,11+/m0/s1
InChIKeyPUTOENHGHDTSSY-GZMMTYOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 97308002) is tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(C=O)C1.
What is the InChIKey of tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PUTOENHGHDTSSY-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-5-8-4-11(8,6-12)7-13/h7-8H,4-6H2,1-3H3/t8-,11+/m0/s1.
What are the key properties of tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-1-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 97308002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).