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

C13H20F3NO3 — CID 60559812

IUPACmethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-8(6-11(18)20-2)17-12(19)9-4-3-5-10(7-9)13(14,15)16/h8-10H,3-7H2,1-2H3,(H,17,19)
InChIKeyOFJPZSQZBQLULG-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.42
Rot. Bonds4

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

methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate (PubChem CID 60559812) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
PubChem CID60559812
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-8(6-11(18)20-2)17-12(19)9-4-3-5-10(7-9)13(14,15)16/h8-10H,3-7H2,1-2H3,(H,17,19)
InChIKeyOFJPZSQZBQLULG-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate (CID 60559812) is methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
The InChIKey is OFJPZSQZBQLULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(6-11(18)20-2)17-12(19)9-4-3-5-10(7-9)13(14,15)16/h8-10H,3-7H2,1-2H3,(H,17,19).
What are the key properties of methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate?
methyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]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 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 60559812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).