1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid

C13H12F3NO3S — CID 119258744

IUPAC1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H12F3NO3S/c14-9-2-1-8(5-10(9)15)21-6-11(18)17-4-3-13(16,7-17)12(19)20/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyRIZKZAACXSUCMQ-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.08
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258744) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258744
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H12F3NO3S/c14-9-2-1-8(5-10(9)15)21-6-11(18)17-4-3-13(16,7-17)12(19)20/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeyRIZKZAACXSUCMQ-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529512
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55657467
2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
CID 116681172
1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133499
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259327
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258744) is 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CSc1ccc(F)c(F)c1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is RIZKZAACXSUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-9-2-1-8(5-10(9)15)21-6-11(18)17-4-3-13(16,7-17)12(19)20/h1-2,5H,3-4,6-7H2,(H,19,20).
What are the key properties of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).