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

C11H14F3NO4S — CID 14181443

IUPAC(2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S/c1-6(16)20-5-7(11(12,13)14)9(17)15-4-2-3-8(15)10(18)19/h7-8H,2-5H2,1H3,(H,18,19)/t7-,8-/m0/s1
InChIKeyOINNEBCWJNJCAP-YUMQZZPRSA-N
MW313.30 g/mol
LogP1.52
Rot. Bonds4

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

(2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14181443) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14181443
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name(2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4S/c1-6(16)20-5-7(11(12,13)14)9(17)15-4-2-3-8(15)10(18)19/h7-8H,2-5H2,1H3,(H,18,19)/t7-,8-/m0/s1
InChIKeyOINNEBCWJNJCAP-YUMQZZPRSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.52
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-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid (CID 14181443) is (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OINNEBCWJNJCAP-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-6(16)20-5-7(11(12,13)14)9(17)15-4-2-3-8(15)10(18)19/h7-8H,2-5H2,1H3,(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14181443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).