methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate

C14H22F3NO3 — CID 104622523

IUPACmethyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)C1CCCCC1C(F)(F)F)C(C)C
InChIInChI=1S/C14H22F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-6-4-5-7-10(9)14(15,16)17/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyFENRSTITEDKKHO-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate

methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate (PubChem CID 104622523) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
PubChem CID104622523
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Namemethyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)C1CCCCC1C(F)(F)F)C(C)C
InChIInChI=1S/C14H22F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-6-4-5-7-10(9)14(15,16)17/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyFENRSTITEDKKHO-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate with MolForge

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113434021
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
methyl 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]butanoate
CID 43422631
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 163573089
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51117791
(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962121
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103799084

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate (CID 104622523) is methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate is COC(=O)C(NC(=O)C1CCCCC1C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
The InChIKey is FENRSTITEDKKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-6-4-5-7-10(9)14(15,16)17/h8-11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate has a molecular weight of 309.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 104622523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).