ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate

C13H20F3NO3 — CID 78976884

IUPACethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-2-20-11(18)6-7-17-12(19)9-4-3-5-10(8-9)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,19)
InChIKeyOPUHJGHBRQFVCQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.42
Rot. Bonds5

About ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate

ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate (PubChem CID 78976884) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
PubChem CID78976884
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-2-20-11(18)6-7-17-12(19)9-4-3-5-10(8-9)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,19)
InChIKeyOPUHJGHBRQFVCQ-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate (CID 78976884) is ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate is CCOC(=O)CCNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
The InChIKey is OPUHJGHBRQFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-2-20-11(18)6-7-17-12(19)9-4-3-5-10(8-9)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,19).
What are the key properties of ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate?
ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate has a molecular weight of 295.30 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 78976884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).