(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C11H11N3O5S — CID 106593338

IUPAC(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H11N3O5S/c12-5-8-10(2-1-3-13-8)20(18,19)14-6-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4,6H2,(H,16,17)/t7-,9-/m0/s1
InChIKeyZJWFRUVBUJDZSP-CBAPKCEASA-N
MW297.29 g/mol
LogP-0.84
Rot. Bonds3

About (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 106593338) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID106593338
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H11N3O5S/c12-5-8-10(2-1-3-13-8)20(18,19)14-6-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4,6H2,(H,16,17)/t7-,9-/m0/s1
InChIKeyZJWFRUVBUJDZSP-CBAPKCEASA-N
XLogP-0.84
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 106593338) is (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ncccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZJWFRUVBUJDZSP-CBAPKCEASA-N. The full InChI is InChI=1S/C11H11N3O5S/c12-5-8-10(2-1-3-13-8)20(18,19)14-6-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4,6H2,(H,16,17)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106593338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).