[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate

C11H16F3NO4 — CID 134231746

IUPAC[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
SMILESCC(CC(N)COC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H16F3NO4/c1-6(8(16)10(2)5-19-10)3-7(15)4-18-9(17)11(12,13)14/h6-7H,3-5,15H2,1-2H3/t6?,7?,10-/m1/s1
InChIKeySHSXHQMVFXDTPY-HNQUHTCLSA-N
MW283.25 g/mol
LogP0.80
Rot. Bonds6

About [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate

[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate (PubChem CID 134231746) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
PubChem CID134231746
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
SMILESCC(CC(N)COC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H16F3NO4/c1-6(8(16)10(2)5-19-10)3-7(15)4-18-9(17)11(12,13)14/h6-7H,3-5,15H2,1-2H3/t6?,7?,10-/m1/s1
InChIKeySHSXHQMVFXDTPY-HNQUHTCLSA-N
XLogP0.80
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
CID 134231758
[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate
CID 140682188
(2-methyloxiran-2-yl)methyl 2,2,2-trifluoroacetate
CID 14324753
(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate
CID 174931876
4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 118582646
2-amino-3-methyl-1-[(2R)-2-methyloxiran-2-yl]butan-1-one
CID 87415294
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 51050189
(2R)-2-(aminomethyl)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 76844706
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene
CID 144562151
(2R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-2-(phosphanylamino)pentan-1-one
CID 170087255

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate (CID 134231746) is [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate is CC(CC(N)COC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1.
What is the InChIKey of [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
The InChIKey is SHSXHQMVFXDTPY-HNQUHTCLSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-6(8(16)10(2)5-19-10)3-7(15)4-18-9(17)11(12,13)14/h6-7H,3-5,15H2,1-2H3/t6?,7?,10-/m1/s1.
What are the key properties of [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate has a molecular weight of 283.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134231746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).