methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate

C7H10FNO3 — CID 122675990

IUPACmethyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@H]1C(=O)OC
InChIInChI=1S/C7H10FNO3/c1-9-5(7(11)12-2)3-4(8)6(9)10/h4-5H,3H2,1-2H3/t4-,5-/m0/s1/i1D3
InChIKeyHXXFMXWZYRKNPT-PFQQNIEGSA-N
MW178.18 g/mol
LogP-0.27
Rot. Bonds2

About methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate (PubChem CID 122675990) has the molecular formula C7H10FNO3 and a molecular weight of 178.18 g/mol. Its IUPAC name is methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate
PubChem CID122675990
Molecular FormulaC7H10FNO3
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namemethyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@H]1C(=O)OC
InChIInChI=1S/C7H10FNO3/c1-9-5(7(11)12-2)3-4(8)6(9)10/h4-5H,3H2,1-2H3/t4-,5-/m0/s1/i1D3
InChIKeyHXXFMXWZYRKNPT-PFQQNIEGSA-N
XLogP-0.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 163762607
methyl 5-amino-1-methyl-6-oxopiperidine-2-carboxylate
CID 83817545
3-fluoro-1,5-dimethylpyrrolidin-2-one
CID 118331524
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 166668755
methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67858492
dimethyl (2S,4R,5R)-1-hydroxy-5-methylpyrrolidine-2,4-dicarboxylate
CID 102334991
methyl 1-methoxyazetidine-2-carboxylate
CID 559283
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate (CID 122675990) is methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate is [2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate?
The InChIKey is HXXFMXWZYRKNPT-PFQQNIEGSA-N. The full InChI is InChI=1S/C7H10FNO3/c1-9-5(7(11)12-2)3-4(8)6(9)10/h4-5H,3H2,1-2H3/t4-,5-/m0/s1/i1D3.
What are the key properties of methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate has a molecular weight of 178.18 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 122675990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).