methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate

C15H15NO4 — CID 162695266

IUPACmethyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(C=O)(CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C15H15NO4/c1-20-13(19)15-7-14(8-15,10-17)9-16(15)12(18)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyRWBMICQRHXEYKE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.03
Rot. Bonds3

About methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate

methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 162695266) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
PubChem CID162695266
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
SMILESCOC(=O)C12CC(C=O)(CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C15H15NO4/c1-20-13(19)15-7-14(8-15,10-17)9-16(15)12(18)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyRWBMICQRHXEYKE-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate (CID 162695266) is methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CC(C=O)(CN1C(=O)c1ccccc1)C2.
What is the InChIKey of methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is RWBMICQRHXEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-20-13(19)15-7-14(8-15,10-17)9-16(15)12(18)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate?
methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 162695266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).