methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C9H14F3NO6S — CID 66770661

IUPACmethyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO4S.C2HF3O2/c1-12-7(9)6-3-5(4-8-6)13(2,10)11;3-2(4,5)1(6)7/h5-6,8H,3-4H2,1-2H3;(H,6,7)/t5-,6+;/m1./s1
InChIKeyLXMAUPXKXBZPHT-IBTYICNHSA-N
MW321.27 g/mol
LogP-0.43
Rot. Bonds2

About methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66770661) has the molecular formula C9H14F3NO6S and a molecular weight of 321.27 g/mol. Its IUPAC name is methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66770661
Molecular FormulaC9H14F3NO6S
Molecular Weight321.27 g/mol
Exact Mass321.05
IUPAC Namemethyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO4S.C2HF3O2/c1-12-7(9)6-3-5(4-8-6)13(2,10)11;3-2(4,5)1(6)7/h5-6,8H,3-4H2,1-2H3;(H,6,7)/t5-,6+;/m1./s1
InChIKeyLXMAUPXKXBZPHT-IBTYICNHSA-N
XLogP-0.43
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-methanesulfonylpyrrolidine-2-carboxylate hydrochloride
CID 145874554
Methyl 4-(fluorosulfonyl)pyrrolidine-2-carboxylate hydrochloride
CID 137951904
4-Methanesulfonyl-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 155817900
methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10686951
methyl (2S,4R)-4-methanesulfonylpyrrolidine-2-carboxylate
CID 66770662
(2S,4R)-4-Cyclopropylmethanesulfonyl-pyrrolidine-2-carboxylic Acid Methyl Ester Trifluoroacetate
CID 66770846
(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88781337
(2-acetylsulfanyl-3,3,3-trifluoropropanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88782310
methyl (2S,4R)-4-fluorosulfonylpyrrolidine-2-carboxylate
CID 176257875
3,3-Difluoro-5-[(1-methylsulfonylpropan-2-ylamino)methyl]oxolan-2-one
CID 106492670
Methyl 4-(fluorosulfonyl)pyrrolidine-2-carboxylate
CID 137951905
4-Methylsulfonyl-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 155817901

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 66770661) is methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1C[C@@H](S(C)(=O)=O)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LXMAUPXKXBZPHT-IBTYICNHSA-N. The full InChI is InChI=1S/C7H13NO4S.C2HF3O2/c1-12-7(9)6-3-5(4-8-6)13(2,10)11;3-2(4,5)1(6)7/h5-6,8H,3-4H2,1-2H3;(H,6,7)/t5-,6+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 321.27 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methylsulfonylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66770661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).