methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate

C15H21F3N2O6S — CID 10787920

IUPACmethyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H20N2O4S.C2HF3O2/c1-8(16)20-9-6-11(13(18)19-2)15(7-9)12(17)10-4-3-5-14-10;3-2(4,5)1(6)7/h9-11,14H,3-7H2,1-2H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeySDODIZAZOROHDS-AELSBENASA-N
MW414.40 g/mol
LogP-1.57
Rot. Bonds3

About methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate

methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 10787920) has the molecular formula C15H21F3N2O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID10787920
Molecular FormulaC15H21F3N2O6S
Molecular Weight414.40 g/mol
Exact Mass414.11
IUPAC Namemethyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H20N2O4S.C2HF3O2/c1-8(16)20-9-6-11(13(18)19-2)15(7-9)12(17)10-4-3-5-14-10;3-2(4,5)1(6)7/h9-11,14H,3-7H2,1-2H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeySDODIZAZOROHDS-AELSBENASA-N
XLogP-1.57
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate (CID 10787920) is methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is SDODIZAZOROHDS-AELSBENASA-N. The full InChI is InChI=1S/C13H20N2O4S.C2HF3O2/c1-8(16)20-9-6-11(13(18)19-2)15(7-9)12(17)10-4-3-5-14-10;3-2(4,5)1(6)7/h9-11,14H,3-7H2,1-2H3;(H,6,7)/t9-,10-,11-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate?
methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 414.40 g/mol, XLogP of -1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).