(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid

C12H17F2NO4S — CID 22813576

IUPAC(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(F)(F)C[C@]1(C)C(=O)O
InChIInChI=1S/C12H17F2NO4S/c1-7(4-20-8(2)16)9(17)15-6-12(13,14)5-11(15,3)10(18)19/h7H,4-6H2,1-3H3,(H,18,19)/t7?,11-/m1/s1
InChIKeyWTYTVDCBUJTVIP-PLNQYNMKSA-N
MW309.33 g/mol
LogP1.61
Rot. Bonds4

About (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid

(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 22813576) has the molecular formula C12H17F2NO4S and a molecular weight of 309.33 g/mol. Its IUPAC name is (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid
PubChem CID22813576
Molecular FormulaC12H17F2NO4S
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC Name(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(F)(F)C[C@]1(C)C(=O)O
InChIInChI=1S/C12H17F2NO4S/c1-7(4-20-8(2)16)9(17)15-6-12(13,14)5-11(15,3)10(18)19/h7H,4-6H2,1-3H3,(H,18,19)/t7?,11-/m1/s1
InChIKeyWTYTVDCBUJTVIP-PLNQYNMKSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.61
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 (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid (CID 22813576) is (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC(F)(F)C[C@]1(C)C(=O)O.
What is the InChIKey of (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is WTYTVDCBUJTVIP-PLNQYNMKSA-N. The full InChI is InChI=1S/C12H17F2NO4S/c1-7(4-20-8(2)16)9(17)15-6-12(13,14)5-11(15,3)10(18)19/h7H,4-6H2,1-3H3,(H,18,19)/t7?,11-/m1/s1.
What are the key properties of (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid?
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4,4-difluoro-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22813576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).