(2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C11H12F5NO4S — CID 22807994

IUPAC(2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C(=O)N1CC(F)(F)C[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F5NO4S/c1-5(18)22-3-6(11(14,15)16)8(19)17-4-10(12,13)2-7(17)9(20)21/h6-7H,2-4H2,1H3,(H,20,21)/t6?,7-/m0/s1
InChIKeyOLYMHDDTLJQQNR-MLWJPKLSSA-N
MW349.28 g/mol
LogP1.77
Rot. Bonds4

About (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid

(2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 22807994) has the molecular formula C11H12F5NO4S and a molecular weight of 349.28 g/mol. Its IUPAC name is (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID22807994
Molecular FormulaC11H12F5NO4S
Molecular Weight349.28 g/mol
Exact Mass349.04
IUPAC Name(2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C(=O)N1CC(F)(F)C[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F5NO4S/c1-5(18)22-3-6(11(14,15)16)8(19)17-4-10(12,13)2-7(17)9(20)21/h6-7H,2-4H2,1H3,(H,20,21)/t6?,7-/m0/s1
InChIKeyOLYMHDDTLJQQNR-MLWJPKLSSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 22807994) is (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid is CC(=O)SCC(C(=O)N1CC(F)(F)C[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is OLYMHDDTLJQQNR-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H12F5NO4S/c1-5(18)22-3-6(11(14,15)16)8(19)17-4-10(12,13)2-7(17)9(20)21/h6-7H,2-4H2,1H3,(H,20,21)/t6?,7-/m0/s1.
What are the key properties of (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
(2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 349.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22807994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).