2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid

C13H17FN2O4S — CID 167865875

IUPAC2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)nc1
InChIInChI=1S/C13H17FN2O4S/c1-2-21(19,20)11-3-4-12(15-7-11)16-8-9(14)5-10(16)6-13(17)18/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyQFMBXKFEYVHRHB-UWVGGRQHSA-N
MW316.35 g/mol
LogP1.27
Rot. Bonds5

About 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid

2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid (PubChem CID 167865875) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid
PubChem CID167865875
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)nc1
InChIInChI=1S/C13H17FN2O4S/c1-2-21(19,20)11-3-4-12(15-7-11)16-8-9(14)5-10(16)6-13(17)18/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyQFMBXKFEYVHRHB-UWVGGRQHSA-N
XLogP1.27
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid (CID 167865875) is 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid is CCS(=O)(=O)c1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)nc1.
What is the InChIKey of 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid?
The InChIKey is QFMBXKFEYVHRHB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-2-21(19,20)11-3-4-12(15-7-11)16-8-9(14)5-10(16)6-13(17)18/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid has a molecular weight of 316.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-(5-ethylsulfonyl-2-pyridinyl)-4-fluoropyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 167865875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).