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

C11H16F3NO4 — CID 134231758

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

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

[4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate (PubChem CID 134231758) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
PubChem CID134231758
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name[4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)CC(N)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H16F3NO4/c1-6(4-18-9(17)11(12,13)14)3-7(15)8(16)10(2)5-19-10/h6-7H,3-5,15H2,1-2H3/t6?,7?,10-/m1/s1
InChIKeyJYUCWFYZOXCSBZ-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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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate (CID 134231758) is [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate is CC(COC(=O)C(F)(F)F)CC(N)C(=O)[C@@]1(C)CO1.
What is the InChIKey of [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
The InChIKey is JYUCWFYZOXCSBZ-HNQUHTCLSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-6(4-18-9(17)11(12,13)14)3-7(15)8(16)10(2)5-19-10/h6-7H,3-5,15H2,1-2H3/t6?,7?,10-/m1/s1.
What are the key properties of [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate?
[4-amino-2-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 [4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134231758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).