(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid

C13H13F2NO5S — CID 168713423

IUPAC(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1F)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C13H13F2NO5S/c14-10-4-2-1-3-8(10)5-11(13(18)19)16-7-9(6-12(16)17)22(15,20)21/h1-4,9,11H,5-7H2,(H,18,19)/t9?,11-/m1/s1
InChIKeyHQIWSYIGJHRODR-HCCKASOXSA-N
MW333.31 g/mol
LogP0.72
Rot. Bonds5

About (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid

(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168713423) has the molecular formula C13H13F2NO5S and a molecular weight of 333.31 g/mol. Its IUPAC name is (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168713423
Molecular FormulaC13H13F2NO5S
Molecular Weight333.31 g/mol
Exact Mass333.05
IUPAC Name(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1F)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C13H13F2NO5S/c14-10-4-2-1-3-8(10)5-11(13(18)19)16-7-9(6-12(16)17)22(15,20)21/h1-4,9,11H,5-7H2,(H,18,19)/t9?,11-/m1/s1
InChIKeyHQIWSYIGJHRODR-HCCKASOXSA-N
XLogP0.72
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid (CID 168713423) is (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid is O=C(O)[C@@H](Cc1ccccc1F)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is HQIWSYIGJHRODR-HCCKASOXSA-N. The full InChI is InChI=1S/C13H13F2NO5S/c14-10-4-2-1-3-8(10)5-11(13(18)19)16-7-9(6-12(16)17)22(15,20)21/h1-4,9,11H,5-7H2,(H,18,19)/t9?,11-/m1/s1.
What are the key properties of (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid?
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168713423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).