(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid

C12H14FNO4S — CID 59322828

IUPAC(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOOSc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-17-18-19-9-2-3-11(10(13)6-9)14-5-4-8(7-14)12(15)16/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyZCLZBEFXHNQPGQ-QMMMGPOBSA-N
MW287.31 g/mol
LogP2.32
Rot. Bonds5

About (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 59322828) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID59322828
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOOSc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-17-18-19-9-2-3-11(10(13)6-9)14-5-4-8(7-14)12(15)16/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyZCLZBEFXHNQPGQ-QMMMGPOBSA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid (CID 59322828) is (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid is COOSc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1.
What is the InChIKey of (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZCLZBEFXHNQPGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-17-18-19-9-2-3-11(10(13)6-9)14-5-4-8(7-14)12(15)16/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-4-methylperoxysulfanylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59322828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).