methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate

C13H20F3NO3 — CID 75381219

IUPACmethyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCOC(=O)C(C)CC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(12(19)20-2)7-11(18)17-10-6-4-3-5-9(10)13(14,15)16/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyBSSJOEWMLDNTGU-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate

methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate (PubChem CID 75381219) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
PubChem CID75381219
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCOC(=O)C(C)CC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(12(19)20-2)7-11(18)17-10-6-4-3-5-9(10)13(14,15)16/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyBSSJOEWMLDNTGU-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate with MolForge

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Related Compounds

4-(5-Ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 155110950
2,2,2-Trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 7037645
4-Oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]butanoic acid
CID 54868228
4-Oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoic acid
CID 54868330
4-Oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoic acid
CID 54868340
Ethyl 4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60722479
Ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60723331
Ethyl 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60724403
Ethyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 64753877
Methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 64755273
Methyl 4-[[3-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 64757190
Ethyl 4-[[3-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 64758006

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate?
The IUPAC name of methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate (CID 75381219) is methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate.
What is the SMILES notation for methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate?
The canonical SMILES for methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate is COC(=O)C(C)CC(=O)NC1CCCCC1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate?
The InChIKey is BSSJOEWMLDNTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(12(19)20-2)7-11(18)17-10-6-4-3-5-9(10)13(14,15)16/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate?
methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate has a molecular weight of 295.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate is sourced from PubChem (CID 75381219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).