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

C22H34N2O6 — CID 171363629

IUPACtert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1
InChIInChI=1S/2C11H17NO3/c2*1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13/h2*6-9H,4-5H2,1-3H3/t2*7-,8+,9?
InChIKeyJMDJHZSOHBSXQN-FWNVCWPFSA-N
MW422.52 g/mol
LogP2.60
Rot. Bonds2

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

tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171363629) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171363629
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nametert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1
InChIInChI=1S/2C11H17NO3/c2*1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13/h2*6-9H,4-5H2,1-3H3/t2*7-,8+,9?
InChIKeyJMDJHZSOHBSXQN-FWNVCWPFSA-N
XLogP2.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560336
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 3-[(1S,2R,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453833
tert-butyl 3-[(1R,2S,3S)-2-formyl-3-methylcyclopropyl]azetidine-1-carboxylate
CID 125453831
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 (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 (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,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171363629) is tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JMDJHZSOHBSXQN-FWNVCWPFSA-N. The full InChI is InChI=1S/2C11H17NO3/c2*1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13/h2*6-9H,4-5H2,1-3H3/t2*7-,8+,9?.
What are the key properties of tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 422.52 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171363629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).