1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid

C14H19NO4 — CID 113310395

IUPAC1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CN2C(=O)C3CC3C2=O)(C(=O)O)CC1
InChIInChI=1S/C14H19NO4/c1-8-2-4-14(5-3-8,13(18)19)7-15-11(16)9-6-10(9)12(15)17/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyKFGBHITVIHQUAD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.27
Rot. Bonds3

About 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 113310395) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID113310395
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CN2C(=O)C3CC3C2=O)(C(=O)O)CC1
InChIInChI=1S/C14H19NO4/c1-8-2-4-14(5-3-8,13(18)19)7-15-11(16)9-6-10(9)12(15)17/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyKFGBHITVIHQUAD-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(3,5-dioxothiomorpholin-4-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113427880
1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 115436017
2-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392848
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 65121315
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450308
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062
4-methyl-1-[[(4-methylpiperidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 114424364
2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114512718

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 113310395) is 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CN2C(=O)C3CC3C2=O)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is KFGBHITVIHQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-2-4-14(5-3-8,13(18)19)7-15-11(16)9-6-10(9)12(15)17/h8-10H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 113310395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).