3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C13H13NO3 — CID 115009778

IUPAC3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1ccccc1N1CC2C(C(=O)O)C2C1=O
InChIInChI=1S/C13H13NO3/c1-7-4-2-3-5-9(7)14-6-8-10(12(14)15)11(8)13(16)17/h2-5,8,10-11H,6H2,1H3,(H,16,17)
InChIKeyWXAPEYAYROEAPR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.29
Rot. Bonds2

About 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115009778) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115009778
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1ccccc1N1CC2C(C(=O)O)C2C1=O
InChIInChI=1S/C13H13NO3/c1-7-4-2-3-5-9(7)14-6-8-10(12(14)15)11(8)13(16)17/h2-5,8,10-11H,6H2,1H3,(H,16,17)
InChIKeyWXAPEYAYROEAPR-UHFFFAOYSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009749
3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
CID 84776854
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
3-(3-fluorophenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009751
(1R,5S,6S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308589
(5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 87048621
(1R,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308593
3-acetyl-1-(2-methylphenyl)pyrrolidine-2,4-dione
CID 67764530
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
CID 84804073
5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 155579307
(4-phenylphenyl) (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057474

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115009778) is 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is Cc1ccccc1N1CC2C(C(=O)O)C2C1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is WXAPEYAYROEAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-4-2-3-5-9(7)14-6-8-10(12(14)15)11(8)13(16)17/h2-5,8,10-11H,6H2,1H3,(H,16,17).
What are the key properties of 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115009778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).