methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C7H8F3NO3 — CID 124706004

IUPACmethyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-14-6(13)5-3(7(8,9)10)2-4(12)11-5/h3,5H,2H2,1H3,(H,11,12)/t3-,5-/m0/s1
InChIKeyFGLVXXYZFXCUQL-UCORVYFPSA-N
MW211.14 g/mol
LogP0.23
Rot. Bonds1

About methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 124706004) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID124706004
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Namemethyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-14-6(13)5-3(7(8,9)10)2-4(12)11-5/h3,5H,2H2,1H3,(H,11,12)/t3-,5-/m0/s1
InChIKeyFGLVXXYZFXCUQL-UCORVYFPSA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-oxo-L-prolinate
CID 2724446
Methyl 5-oxo-L-prolinate
CID 78646
Methyl 5-oxo-DL-prolinate
CID 500249
ethyl (2R)-5-oxopyrrolidine-2-carboxylate
CID 643508
5-Oxoproline ethyl ester
CID 98047
3-Methyl-5-oxopyrrolidine-2-carboxylic acid
CID 256625
(R)-Methyl 5-oxopyrrolidine-2-carboxylate
CID 385461
methyl (2S,4S)-4-fluoro-5-oxopyrrolidine-2-carboxylate
CID 45115949
2-methylpropyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 68415066
L-Proline, 4-(difluoromethyl)-5-oxo-, (4S)-
CID 10910140
(2S,4S)-5-oxo-4-(trifluoromethyl)pyrrolidine-2-carboxylic Acid
CID 11106294
Methyl-3-fluoro-2-pyrrolidon-5-carboxylat
CID 85290621

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 124706004) is methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F.
What is the InChIKey of methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is FGLVXXYZFXCUQL-UCORVYFPSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-14-6(13)5-3(7(8,9)10)2-4(12)11-5/h3,5H,2H2,1H3,(H,11,12)/t3-,5-/m0/s1.
What are the key properties of methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 211.14 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 124706004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).