2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid

C14H15FINO5S — CID 168674934

IUPAC2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(I)cc1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H15FINO5S/c15-23(21,22)8-10-6-13(18)17(7-10)12(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,10,12H,5-8H2,(H,19,20)
InChIKeyDSRMKFNMFXZHPW-UHFFFAOYSA-N
MW455.25 g/mol
LogP1.43
Rot. Bonds6

About 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid

2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid (PubChem CID 168674934) has the molecular formula C14H15FINO5S and a molecular weight of 455.25 g/mol. Its IUPAC name is 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
PubChem CID168674934
Molecular FormulaC14H15FINO5S
Molecular Weight455.25 g/mol
Exact Mass454.97
IUPAC Name2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(I)cc1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H15FINO5S/c15-23(21,22)8-10-6-13(18)17(7-10)12(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,10,12H,5-8H2,(H,19,20)
InChIKeyDSRMKFNMFXZHPW-UHFFFAOYSA-N
XLogP1.43
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675007
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid (CID 168674934) is 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid is O=C(O)C(Cc1ccc(I)cc1)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
The InChIKey is DSRMKFNMFXZHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FINO5S/c15-23(21,22)8-10-6-13(18)17(7-10)12(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,10,12H,5-8H2,(H,19,20).
What are the key properties of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid?
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid has a molecular weight of 455.25 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 168674934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).