3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide

C12H20FN3O3 — CID 91613734

IUPAC3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide
SMILESCC1CC(CNC(=O)C(N)C(=O)C(N)=O)CCC1F
InChIInChI=1S/C12H20FN3O3/c1-6-4-7(2-3-8(6)13)5-16-12(19)9(14)10(17)11(15)18/h6-9H,2-5,14H2,1H3,(H2,15,18)(H,16,19)
InChIKeyDOSGTDRVOWHKJJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.74
Rot. Bonds5

About 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide

3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide (PubChem CID 91613734) has the molecular formula C12H20FN3O3 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide.

Molecular Properties

Compound Name3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide
PubChem CID91613734
Molecular FormulaC12H20FN3O3
Molecular Weight273.31 g/mol
Exact Mass273.15
IUPAC Name3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide
SMILESCC1CC(CNC(=O)C(N)C(=O)C(N)=O)CCC1F
InChIInChI=1S/C12H20FN3O3/c1-6-4-7(2-3-8(6)13)5-16-12(19)9(14)10(17)11(15)18/h6-9H,2-5,14H2,1H3,(H2,15,18)(H,16,19)
InChIKeyDOSGTDRVOWHKJJ-UHFFFAOYSA-N
XLogP-0.74
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-[(2-ethyl-5-fluoro-4-methylpentyl)amino]-2-oxobutanamide
CID 91304212
2-amino-N-[4-(trifluoromethyl)cyclohexyl]butanediamide
CID 54928617
2-amino-N-[3-(trifluoromethyl)cyclohexyl]butanediamide
CID 60849790
2-amino-N-[2-(trifluoromethyl)cyclohexyl]butanediamide
CID 60849974
2-amino-N-[3-(trifluoromethyl)cyclohexyl]butanediamide;hydrochloride
CID 119956286
2-amino-N-[4-(trifluoromethyl)cyclohexyl]butanediamide;hydrochloride
CID 119956296
(2S)-2-amino-3-methyl-N-[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]methylamino]ethyl]butanamide
CID 120168316
(2R)-2-amino-N-(2-cyclohexylethyl)butanediamide
CID 93353447
N-(cyclohexylmethyl)-3-[[2-(dimethylamino)acetyl]-methylamino]-2-oxobutanamide
CID 134349260
N-(cyclohexylmethyl)-3-(methylamino)-4-oxopentanamide
CID 141835296
2-(methylamino)-N-(5-methylheptyl)butanediamide
CID 153599104
2-acetamido-3-(cyclohexylmethylamino)-N-methylbutanamide
CID 174328851

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide?
The IUPAC name of 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide (CID 91613734) is 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide.
What is the SMILES notation for 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide?
The canonical SMILES for 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide is CC1CC(CNC(=O)C(N)C(=O)C(N)=O)CCC1F.
What is the InChIKey of 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide?
The InChIKey is DOSGTDRVOWHKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O3/c1-6-4-7(2-3-8(6)13)5-16-12(19)9(14)10(17)11(15)18/h6-9H,2-5,14H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide?
3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide has a molecular weight of 273.31 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[(4-fluoro-3-methylcyclohexyl)methyl]-2-oxobutanediamide is sourced from PubChem (CID 91613734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).