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

C14H15BrFNO5S — CID 168675007

IUPAC(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Br)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H15BrFNO5S/c15-11-4-2-1-3-10(11)6-12(14(19)20)17-7-9(5-13(17)18)8-23(16,21)22/h1-4,9,12H,5-8H2,(H,19,20)/t9?,12-/m0/s1
InChIKeyVCTWMRQMZDFSKG-ACGXKRRESA-N
MW408.25 g/mol
LogP1.59
Rot. Bonds6

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

(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 168675007) has the molecular formula C14H15BrFNO5S and a molecular weight of 408.25 g/mol. Its IUPAC name is (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID168675007
Molecular FormulaC14H15BrFNO5S
Molecular Weight408.25 g/mol
Exact Mass406.98
IUPAC Name(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1Br)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H15BrFNO5S/c15-11-4-2-1-3-10(11)6-12(14(19)20)17-7-9(5-13(17)18)8-23(16,21)22/h1-4,9,12H,5-8H2,(H,19,20)/t9?,12-/m0/s1
InChIKeyVCTWMRQMZDFSKG-ACGXKRRESA-N
XLogP1.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168680411
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674998
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
(2R)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(2-fluorophenyl)propanoic acid
CID 168699011
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713423

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid (CID 168675007) is (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid is O=C(O)[C@H](Cc1ccccc1Br)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is VCTWMRQMZDFSKG-ACGXKRRESA-N. The full InChI is InChI=1S/C14H15BrFNO5S/c15-11-4-2-1-3-10(11)6-12(14(19)20)17-7-9(5-13(17)18)8-23(16,21)22/h1-4,9,12H,5-8H2,(H,19,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 408.25 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 168675007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).