1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate

C11H16F3NO5 — CID 101199258

IUPAC1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate
SMILESCOC(=O)[C@@](C)(C(=O)NC(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-6(2)15-7(16)10(3,8(17)19-4)9(18)20-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyXBCZYQHNOYBYQD-SNVBAGLBSA-N
MW299.25 g/mol
LogP0.80
Rot. Bonds5

About 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate

1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate (PubChem CID 101199258) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate
PubChem CID101199258
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate
SMILESCOC(=O)[C@@](C)(C(=O)NC(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-6(2)15-7(16)10(3,8(17)19-4)9(18)20-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyXBCZYQHNOYBYQD-SNVBAGLBSA-N
XLogP0.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
[3-(Cyclobutylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 162398941
Butyl N-(trifluoroacetyl)-beta-aminobutyrate
CID 587697
1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-methyl-2-(propan-2-ylcarbamoyl)propanedioate
CID 10968555
2-methyl-N-(3,3,4,4,4-pentafluoro-butyl)-malonamic acid ethyl ester
CID 86596825
2-Methyl-N-(2,2,3,3,3-pentafluoro-propyl)-malonamic acid ethyl ester
CID 86605283
2-Methyl-N-(2,2,2-trifluoro-ethyl)-malonamic acid ethyl ester
CID 86760353
ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate
CID 88931401
Ethyl 2,2-dimethyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
CID 125288023
ethyl (2R)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
CID 145203195
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-4,4,4-trifluorobutanoate
CID 176050687
Ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate
CID 177238998

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate (CID 101199258) is 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate is COC(=O)[C@@](C)(C(=O)NC(C)C)C(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate?
The InChIKey is XBCZYQHNOYBYQD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-6(2)15-7(16)10(3,8(17)19-4)9(18)20-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate?
1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate has a molecular weight of 299.25 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) (2R)-2-methyl-2-(propan-2-ylcarbamoyl)propanedioate is sourced from PubChem (CID 101199258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).