methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C8H10F3NO3 — CID 14535250

IUPACmethyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-15-6(13)5-3-2-4-12(5)7(14)8(9,10)11/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeySZHIHLKFIRSJER-YFKPBYRVSA-N
MW225.17 g/mol
LogP0.71
Rot. Bonds1

About methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 14535250) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID14535250
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Namemethyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-15-6(13)5-3-2-4-12(5)7(14)8(9,10)11/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeySZHIHLKFIRSJER-YFKPBYRVSA-N
XLogP0.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 14535250) is methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is SZHIHLKFIRSJER-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-15-6(13)5-3-2-4-12(5)7(14)8(9,10)11/h5H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 225.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 14535250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).