4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid

C11H17F3N2O4 — CID 115521511

IUPAC4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)NCCCCC(F)(F)F)CCO1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)3-1-2-4-15-10(19)16-5-6-20-8(7-16)9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyKHNWUVMBDXEIID-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.21
Rot. Bonds5

About 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid

4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid (PubChem CID 115521511) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid
PubChem CID115521511
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)NCCCCC(F)(F)F)CCO1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)3-1-2-4-15-10(19)16-5-6-20-8(7-16)9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyKHNWUVMBDXEIID-UHFFFAOYSA-N
XLogP1.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid (CID 115521511) is 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)NCCCCC(F)(F)F)CCO1.
What is the InChIKey of 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid?
The InChIKey is KHNWUVMBDXEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)3-1-2-4-15-10(19)16-5-6-20-8(7-16)9(17)18/h8H,1-7H2,(H,15,19)(H,17,18).
What are the key properties of 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid?
4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylcarbamoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 115521511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).