tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H20N2O5 — CID 122554437

IUPACtert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5/c1-16(2,3)24-15(21)18-8-13-14(9-18)17(13,10-20)11-5-4-6-12(7-11)19(22)23/h4-7,10,13-14H,8-9H2,1-3H3
InChIKeyQEHCDIHKZBZWBD-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 122554437) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID122554437
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nametert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5/c1-16(2,3)24-15(21)18-8-13-14(9-18)17(13,10-20)11-5-4-6-12(7-11)19(22)23/h4-7,10,13-14H,8-9H2,1-3H3
InChIKeyQEHCDIHKZBZWBD-UHFFFAOYSA-N
XLogP2.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 122554437) is tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2(C=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is QEHCDIHKZBZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-16(2,3)24-15(21)18-8-13-14(9-18)17(13,10-20)11-5-4-6-12(7-11)19(22)23/h4-7,10,13-14H,8-9H2,1-3H3.
What are the key properties of tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 122554437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).