methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

C8H10F3NO4 — CID 67427802

IUPACmethyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)C(F)(F)F)CN1
InChIInChI=1S/C8H10F3NO4/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11/h4-5,12H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyJYRQNKWOBOTFQW-UHNVWZDZSA-N
MW241.16 g/mol
LogP-0.00
Rot. Bonds2

About methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (PubChem CID 67427802) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
PubChem CID67427802
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Namemethyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)C(F)(F)F)CN1
InChIInChI=1S/C8H10F3NO4/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11/h4-5,12H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyJYRQNKWOBOTFQW-UHNVWZDZSA-N
XLogP-0.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (CID 67427802) is methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)C(F)(F)F)CN1.
What is the InChIKey of methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The InChIKey is JYRQNKWOBOTFQW-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11/h4-5,12H,2-3H2,1H3/t4-,5+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate has a molecular weight of 241.16 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67427802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).