1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate

C15H21F3N2O6 — CID 139320761

IUPAC1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(OC(=O)C(C)NC(=O)C(F)(F)F)OC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C15H21F3N2O6/c1-8(19-13(23)15(16,17)18)12(22)25-9(2)26-14(24)20(3)10-6-4-5-7-11(10)21/h8-10H,4-7H2,1-3H3,(H,19,23)
InChIKeyULYYTQRMVFMHNL-UHFFFAOYSA-N
MW382.34 g/mol
LogP1.52
Rot. Bonds5

About 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate

1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 139320761) has the molecular formula C15H21F3N2O6 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID139320761
Molecular FormulaC15H21F3N2O6
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(OC(=O)C(C)NC(=O)C(F)(F)F)OC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C15H21F3N2O6/c1-8(19-13(23)15(16,17)18)12(22)25-9(2)26-14(24)20(3)10-6-4-5-7-11(10)21/h8-10H,4-7H2,1-3H3,(H,19,23)
InChIKeyULYYTQRMVFMHNL-UHFFFAOYSA-N
XLogP1.52
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 51.52
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 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 139320761) is 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(OC(=O)C(C)NC(=O)C(F)(F)F)OC(=O)N(C)C1CCCCC1=O.
What is the InChIKey of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ULYYTQRMVFMHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O6/c1-8(19-13(23)15(16,17)18)12(22)25-9(2)26-14(24)20(3)10-6-4-5-7-11(10)21/h8-10H,4-7H2,1-3H3,(H,19,23).
What are the key properties of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 382.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 139320761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).