(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid

C13H16FNO5S — CID 168674976

IUPAC(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1=CCC=CC1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H16FNO5S/c14-21(19,20)8-9-6-11(16)15(7-9)12(13(17)18)10-4-2-1-3-5-10/h1-2,5,9,12H,3-4,6-8H2,(H,17,18)/t9?,12-/m1/s1
InChIKeyLWQPICHZASGQPQ-FFFFSGIJSA-N
MW317.34 g/mol
LogP0.86
Rot. Bonds5

About (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 168674976) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID168674976
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1=CCC=CC1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H16FNO5S/c14-21(19,20)8-9-6-11(16)15(7-9)12(13(17)18)10-4-2-1-3-5-10/h1-2,5,9,12H,3-4,6-8H2,(H,17,18)/t9?,12-/m1/s1
InChIKeyLWQPICHZASGQPQ-FFFFSGIJSA-N
XLogP0.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid (CID 168674976) is (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1=CCC=CC1)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is LWQPICHZASGQPQ-FFFFSGIJSA-N. The full InChI is InChI=1S/C13H16FNO5S/c14-21(19,20)8-9-6-11(16)15(7-9)12(13(17)18)10-4-2-1-3-5-10/h1-2,5,9,12H,3-4,6-8H2,(H,17,18)/t9?,12-/m1/s1.
What are the key properties of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 317.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 168674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).