4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid

C7H9NO3 — CID 168877175

IUPAC4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
SMILESCC1(C(=O)O)C(=O)NC2CC21
InChIInChI=1S/C7H9NO3/c1-7(6(10)11)3-2-4(3)8-5(7)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyANGCJEXEVRDGPL-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.40
Rot. Bonds1

About 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid

4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid (PubChem CID 168877175) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
PubChem CID168877175
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
SMILESCC1(C(=O)O)C(=O)NC2CC21
InChIInChI=1S/C7H9NO3/c1-7(6(10)11)3-2-4(3)8-5(7)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyANGCJEXEVRDGPL-UHFFFAOYSA-N
XLogP-0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;5,5-dimethylazocane-2,8-dione
CID 175986885
(1R,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 129413549
4,4,6,6,9,11-hexamethyl-2-azabicyclo[5.5.0]dodecan-3-one
CID 130347789
(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 2049796
7-methylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 58749444
(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 124838616
(2S,3R,6S)-4-oxo-5-azaspiro[2.4]heptane-2,6-dicarboxylic acid
CID 135393136
4-[(4aR,8aR)-2,2-dimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-quinoxalin-1-yl]-4-oxobutanoic acid
CID 1132886
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
CID 59761129
(3S)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 96735625

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid?
The IUPAC name of 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid (CID 168877175) is 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid.
What is the SMILES notation for 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid?
The canonical SMILES for 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid is CC1(C(=O)O)C(=O)NC2CC21.
What is the InChIKey of 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid?
The InChIKey is ANGCJEXEVRDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-7(6(10)11)3-2-4(3)8-5(7)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid?
4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-2-azabicyclo[3.1.0]hexane-4-carboxylic acid is sourced from PubChem (CID 168877175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).