(2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C13H14FNO6S — CID 8829326

IUPAC(2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO6S/c1-8(16)21-10-6-12(13(17)18)15(7-10)22(19,20)11-4-2-9(14)3-5-11/h2-5,10,12H,6-7H2,1H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyPBNFBECBCXVIKH-CMPLNLGQSA-N
MW331.32 g/mol
LogP0.61
Rot. Bonds4

About (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 8829326) has the molecular formula C13H14FNO6S and a molecular weight of 331.32 g/mol. Its IUPAC name is (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID8829326
Molecular FormulaC13H14FNO6S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name(2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO6S/c1-8(16)21-10-6-12(13(17)18)15(7-10)22(19,20)11-4-2-9(14)3-5-11/h2-5,10,12H,6-7H2,1H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyPBNFBECBCXVIKH-CMPLNLGQSA-N
XLogP0.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 8829326) is (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is CC(=O)O[C@H]1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is PBNFBECBCXVIKH-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H14FNO6S/c1-8(16)21-10-6-12(13(17)18)15(7-10)22(19,20)11-4-2-9(14)3-5-11/h2-5,10,12H,6-7H2,1H3,(H,17,18)/t10-,12+/m0/s1.
What are the key properties of (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 8829326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).