[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C13H17F3N2O6 — CID 139320474

IUPAC[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCN(C(=O)OCOC(=O)CNC(=O)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C13H17F3N2O6/c1-18(8-4-2-3-5-9(8)19)12(22)24-7-23-10(20)6-17-11(21)13(14,15)16/h8H,2-7H2,1H3,(H,17,21)
InChIKeyQEQIXIMLZVYWFH-UHFFFAOYSA-N
MW354.28 g/mol
LogP0.75
Rot. Bonds5

About [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 139320474) has the molecular formula C13H17F3N2O6 and a molecular weight of 354.28 g/mol. Its IUPAC name is [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID139320474
Molecular FormulaC13H17F3N2O6
Molecular Weight354.28 g/mol
Exact Mass354.10
IUPAC Name[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCN(C(=O)OCOC(=O)CNC(=O)C(F)(F)F)C1CCCCC1=O
InChIInChI=1S/C13H17F3N2O6/c1-18(8-4-2-3-5-9(8)19)12(22)24-7-23-10(20)6-17-11(21)13(14,15)16/h8H,2-7H2,1H3,(H,17,21)
InChIKeyQEQIXIMLZVYWFH-UHFFFAOYSA-N
XLogP0.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 139320474) is [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CN(C(=O)OCOC(=O)CNC(=O)C(F)(F)F)C1CCCCC1=O.
What is the InChIKey of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is QEQIXIMLZVYWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O6/c1-18(8-4-2-3-5-9(8)19)12(22)24-7-23-10(20)6-17-11(21)13(14,15)16/h8H,2-7H2,1H3,(H,17,21).
What are the key properties of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 354.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 139320474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).