3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid

C14H17NO4 — CID 46907275

IUPAC3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid
SMILESCN1CC2CC2(c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H15N.C2H2O4/c1-13-8-11-7-12(11,9-13)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-6,11H,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVZIFYLXWGLRALN-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.05
Rot. Bonds1

About 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid

3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid (PubChem CID 46907275) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid
PubChem CID46907275
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid
SMILESCN1CC2CC2(c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H15N.C2H2O4/c1-13-8-11-7-12(11,9-13)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-6,11H,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVZIFYLXWGLRALN-UHFFFAOYSA-N
XLogP1.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid?
The IUPAC name of 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid (CID 46907275) is 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid.
What is the SMILES notation for 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid?
The canonical SMILES for 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid is CN1CC2CC2(c2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid?
The InChIKey is VZIFYLXWGLRALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C2H2O4/c1-13-8-11-7-12(11,9-13)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-6,11H,7-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid?
3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid has a molecular weight of 263.29 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid is sourced from PubChem (CID 46907275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).