(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate

C11H16F3NO4 — CID 89428136

IUPAC(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-6(8(18-2)7-4-3-5-15-7)9(16)19-10(17)11(12,13)14/h6-8,15H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeySAZQAELXUNASPR-GJMOJQLCSA-N
MW283.25 g/mol
LogP1.02
Rot. Bonds4

About (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate

(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate (PubChem CID 89428136) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
PubChem CID89428136
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-6(8(18-2)7-4-3-5-15-7)9(16)19-10(17)11(12,13)14/h6-8,15H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeySAZQAELXUNASPR-GJMOJQLCSA-N
XLogP1.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate (CID 89428136) is (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
The InChIKey is SAZQAELXUNASPR-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-6(8(18-2)7-4-3-5-15-7)9(16)19-10(17)11(12,13)14/h6-8,15H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate?
(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate has a molecular weight of 283.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 89428136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).