(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid

C13H13FN2O3S — CID 134564312

IUPAC(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid
SMILESC#Cc1ccc(N=S(=O)(F)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H13FN2O3S/c1-2-10-5-7-11(8-6-10)15-20(14,19)16-9-3-4-12(16)13(17)18/h1,5-8,12H,3-4,9H2,(H,17,18)/t12-,20?/m0/s1
InChIKeySAWHQRIKVIYLJT-SVZXGPMESA-N
MW296.32 g/mol
LogP2.12
Rot. Bonds3

About (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid (PubChem CID 134564312) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid
PubChem CID134564312
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid
SMILESC#Cc1ccc(N=S(=O)(F)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H13FN2O3S/c1-2-10-5-7-11(8-6-10)15-20(14,19)16-9-3-4-12(16)13(17)18/h1,5-8,12H,3-4,9H2,(H,17,18)/t12-,20?/m0/s1
InChIKeySAWHQRIKVIYLJT-SVZXGPMESA-N
XLogP2.12
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid (CID 134564312) is (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid is C#Cc1ccc(N=S(=O)(F)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SAWHQRIKVIYLJT-SVZXGPMESA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-2-10-5-7-11(8-6-10)15-20(14,19)16-9-3-4-12(16)13(17)18/h1,5-8,12H,3-4,9H2,(H,17,18)/t12-,20?/m0/s1.
What are the key properties of (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134564312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).