[2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate

C8H10F3NO4 — CID 138689781

IUPAC[2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate
SMILESO=C(CO[C@H]1CCNC1)OC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)7(14)16-6(13)4-15-5-1-2-12-3-5/h5,12H,1-4H2/t5-/m0/s1
InChIKeyAMNHRAIUEMLGGK-YFKPBYRVSA-N
MW241.16 g/mol
LogP-0.00
Rot. Bonds3

About [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate

[2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate (PubChem CID 138689781) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate
PubChem CID138689781
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name[2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate
SMILESO=C(CO[C@H]1CCNC1)OC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)7(14)16-6(13)4-15-5-1-2-12-3-5/h5,12H,1-4H2/t5-/m0/s1
InChIKeyAMNHRAIUEMLGGK-YFKPBYRVSA-N
XLogP-0.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 5-0.00
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-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate (CID 138689781) is [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate is O=C(CO[C@H]1CCNC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate?
The InChIKey is AMNHRAIUEMLGGK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO4/c9-8(10,11)7(14)16-6(13)4-15-5-1-2-12-3-5/h5,12H,1-4H2/t5-/m0/s1.
What are the key properties of [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate?
[2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate has a molecular weight of 241.16 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-pyrrolidin-3-yl]oxyacetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138689781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).