[2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate

C10H14F3NO4 — CID 175223201

IUPAC[2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
SMILESCN(CC(=O)OC(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C10H14F3NO4/c1-14(7-2-4-17-5-3-7)6-8(15)18-9(16)10(11,12)13/h7H,2-6H2,1H3
InChIKeyHBMQITFAXIZROV-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.73
Rot. Bonds3

About [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate

[2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 175223201) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
PubChem CID175223201
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name[2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate
SMILESCN(CC(=O)OC(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C10H14F3NO4/c1-14(7-2-4-17-5-3-7)6-8(15)18-9(16)10(11,12)13/h7H,2-6H2,1H3
InChIKeyHBMQITFAXIZROV-UHFFFAOYSA-N
XLogP0.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate (CID 175223201) is [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate is CN(CC(=O)OC(=O)C(F)(F)F)C1CCOCC1.
What is the InChIKey of [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is HBMQITFAXIZROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-14(7-2-4-17-5-3-7)6-8(15)18-9(16)10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate?
[2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 269.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(oxan-4-yl)amino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175223201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).