tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C11H17NO3 — CID 74439641

IUPACtert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)CC2CC21
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8(6-13)4-7-5-9(7)12/h6-9H,4-5H2,1-3H3
InChIKeyKGWICYYYJSWDRU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.58
Rot. Bonds1

About tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 74439641) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID74439641
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)CC2CC21
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8(6-13)4-7-5-9(7)12/h6-9H,4-5H2,1-3H3
InChIKeyKGWICYYYJSWDRU-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 117045656
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl (2S)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate;2-methoxy-1-(3-methylphenyl)ethanone
CID 144534783
tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 74439641) is tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(C=O)CC2CC21.
What is the InChIKey of tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is KGWICYYYJSWDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8(6-13)4-7-5-9(7)12/h6-9H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 74439641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).