methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate

C16H23F3N2O6 — CID 165399667

IUPACmethyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NNC(=O)COC2CC(OC(F)(F)F)C2)CC1
InChIInChI=1S/C16H23F3N2O6/c1-25-15(24)10-4-2-9(3-5-10)14(23)21-20-13(22)8-26-11-6-12(7-11)27-16(17,18)19/h9-12H,2-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyWYBPLSRDAQMFPL-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.20
Rot. Bonds6

About methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 165399667) has the molecular formula C16H23F3N2O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID165399667
Molecular FormulaC16H23F3N2O6
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Namemethyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NNC(=O)COC2CC(OC(F)(F)F)C2)CC1
InChIInChI=1S/C16H23F3N2O6/c1-25-15(24)10-4-2-9(3-5-10)14(23)21-20-13(22)8-26-11-6-12(7-11)27-16(17,18)19/h9-12H,2-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyWYBPLSRDAQMFPL-UHFFFAOYSA-N
XLogP1.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate (CID 165399667) is methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)NNC(=O)COC2CC(OC(F)(F)F)C2)CC1.
What is the InChIKey of methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is WYBPLSRDAQMFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O6/c1-25-15(24)10-4-2-9(3-5-10)14(23)21-20-13(22)8-26-11-6-12(7-11)27-16(17,18)19/h9-12H,2-8H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 165399667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).