methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate

C10H14F3NO5S — CID 10686951

IUPACmethyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@H]1C[C@H](SC(C)=O)C[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H13NO3S.C2HF3O2/c1-5(10)13-6-3-7(9-4-6)8(11)12-2;3-2(4,5)1(6)7/h6-7,9H,3-4H2,1-2H3;(H,6,7)/t6-,7-;/m0./s1
InChIKeyIWAFGKOEYGZKEW-LEUCUCNGSA-N
MW317.29 g/mol
LogP-1.56
Rot. Bonds2

About methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate

methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 10686951) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID10686951
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Namemethyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@H]1C[C@H](SC(C)=O)C[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H13NO3S.C2HF3O2/c1-5(10)13-6-3-7(9-4-6)8(11)12-2;3-2(4,5)1(6)7/h6-7,9H,3-4H2,1-2H3;(H,6,7)/t6-,7-;/m0./s1
InChIKeyIWAFGKOEYGZKEW-LEUCUCNGSA-N
XLogP-1.56
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-(methylsulfanyl)pyrrolidine-2-carboxylate hydrochloride
CID 14036226
methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate;hydrochloride
CID 13274673
(2S,4R)-Methyl 4-(methylthio)pyrrolidine-2-carboxylate
CID 14036227
4-(2,2,2-Trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid
CID 18446335
4-(3,3,3-Trifluoropropylsulfanyl)pyrrolidine-2-carboxylic acid
CID 18446342
(2S,4R)-4-Methanesulfonyl-pyrrolidine-2-carboxylic Acid Methyl Ester Trifluoroacetate
CID 66770661
methyl (2S,4R)-4-methanesulfonylpyrrolidine-2-carboxylate
CID 66770662
(2S,4R)-4-Cyclopropylmethanesulfonyl-pyrrolidine-2-carboxylic Acid Methyl Ester Trifluoroacetate
CID 66770846
[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88712675
[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88713294
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88770010
(2,2,2-trifluoroacetyl) 3-[(2S)-pyrrolidine-2-carbonyl]sulfanylpropanoate
CID 88778797

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate (CID 10686951) is methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)[C@@H]1C[C@H](SC(C)=O)C[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is IWAFGKOEYGZKEW-LEUCUCNGSA-N. The full InChI is InChI=1S/C8H13NO3S.C2HF3O2/c1-5(10)13-6-3-7(9-4-6)8(11)12-2;3-2(4,5)1(6)7/h6-7,9H,3-4H2,1-2H3;(H,6,7)/t6-,7-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 317.29 g/mol, XLogP of -1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).