methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate

C13H20F3NO4 — CID 115617147

IUPACmethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO4/c1-20-12(19)9-2-4-10(5-3-9)17-11(18)6-7-21-8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyNODMOCOLTXGNHZ-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.80
Rot. Bonds6

About methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate

methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate (PubChem CID 115617147) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate
PubChem CID115617147
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Namemethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO4/c1-20-12(19)9-2-4-10(5-3-9)17-11(18)6-7-21-8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyNODMOCOLTXGNHZ-UHFFFAOYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate (CID 115617147) is methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate?
The InChIKey is NODMOCOLTXGNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-20-12(19)9-2-4-10(5-3-9)17-11(18)6-7-21-8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate?
methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).