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

C14H15F2NO5S — CID 168675004

IUPAC(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H15F2NO5S/c15-11-3-1-9(2-4-11)5-12(14(19)20)17-7-10(6-13(17)18)8-23(16,21)22/h1-4,10,12H,5-8H2,(H,19,20)/t10?,12-/m0/s1
InChIKeyRTHZQJHQLJLKRU-KFJBMODSSA-N
MW347.34 g/mol
LogP0.97
Rot. Bonds6

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

(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 168675004) has the molecular formula C14H15F2NO5S and a molecular weight of 347.34 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID168675004
Molecular FormulaC14H15F2NO5S
Molecular Weight347.34 g/mol
Exact Mass347.06
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(F)cc1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H15F2NO5S/c15-11-3-1-9(2-4-11)5-12(14(19)20)17-7-10(6-13(17)18)8-23(16,21)22/h1-4,10,12H,5-8H2,(H,19,20)/t10?,12-/m0/s1
InChIKeyRTHZQJHQLJLKRU-KFJBMODSSA-N
XLogP0.97
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168674934
3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675007
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
(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
3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713336

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid (CID 168675004) is (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid is O=C(O)[C@H](Cc1ccc(F)cc1)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is RTHZQJHQLJLKRU-KFJBMODSSA-N. The full InChI is InChI=1S/C14H15F2NO5S/c15-11-3-1-9(2-4-11)5-12(14(19)20)17-7-10(6-13(17)18)8-23(16,21)22/h1-4,10,12H,5-8H2,(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid?
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 347.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 168675004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).