methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate

C12H18F3NO4 — CID 103957811

IUPACmethyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-20-11(19)9(17)6-16-10(18)7-3-2-4-8(5-7)12(13,14)15/h7-9,17H,2-6H2,1H3,(H,16,18)
InChIKeyROGMVRJXQMVPJO-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.01
Rot. Bonds4

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

methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate (PubChem CID 103957811) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
PubChem CID103957811
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Namemethyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-20-11(19)9(17)6-16-10(18)7-3-2-4-8(5-7)12(13,14)15/h7-9,17H,2-6H2,1H3,(H,16,18)
InChIKeyROGMVRJXQMVPJO-UHFFFAOYSA-N
XLogP1.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate (CID 103957811) is methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate is COC(=O)C(O)CNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
The InChIKey is ROGMVRJXQMVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-20-11(19)9(17)6-16-10(18)7-3-2-4-8(5-7)12(13,14)15/h7-9,17H,2-6H2,1H3,(H,16,18).
What are the key properties of methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate has a molecular weight of 297.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 103957811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).