3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C12H15NO4 — CID 115003919

IUPAC3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C12H15NO4/c14-10-7-8(9(7)12(16)17)11(15)13(10)6-4-2-1-3-5-6/h6-9H,1-5H2,(H,16,17)
InChIKeyFNPMVJJZIMJMBZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.63
Rot. Bonds2

About 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115003919) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115003919
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C12H15NO4/c14-10-7-8(9(7)12(16)17)11(15)13(10)6-4-2-1-3-5-6/h6-9H,1-5H2,(H,16,17)
InChIKeyFNPMVJJZIMJMBZ-UHFFFAOYSA-N
XLogP0.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 98310907
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid
CID 171716389
(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6593595
8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115519
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124765457
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 18389642
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylic acid
CID 6592936
(1S,2S,6S,7S)-4-cyclohexylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98091648
4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylic acid
CID 40634444
(1R,2S,6S,7R,8S,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98125027

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115003919) is 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2C(=O)N(C3CCCCC3)C(=O)C12.
What is the InChIKey of 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is FNPMVJJZIMJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-7-8(9(7)12(16)17)11(15)13(10)6-4-2-1-3-5-6/h6-9H,1-5H2,(H,16,17).
What are the key properties of 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115003919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).