(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid

C11H14ClNO6S — CID 166283306

IUPAC(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2ccoc2Cl)C1
InChIInChI=1S/C11H14ClNO6S/c1-2-18-7-5-8(11(14)15)13(6-7)20(16,17)9-3-4-19-10(9)12/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyDOQAFLBHYWSPCI-SFYZADRCSA-N
MW323.75 g/mol
LogP1.19
Rot. Bonds5

About (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid (PubChem CID 166283306) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid
PubChem CID166283306
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2ccoc2Cl)C1
InChIInChI=1S/C11H14ClNO6S/c1-2-18-7-5-8(11(14)15)13(6-7)20(16,17)9-3-4-19-10(9)12/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyDOQAFLBHYWSPCI-SFYZADRCSA-N
XLogP1.19
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid (CID 166283306) is (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid is CCO[C@@H]1C[C@@H](C(=O)O)N(S(=O)(=O)c2ccoc2Cl)C1.
What is the InChIKey of (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid?
The InChIKey is DOQAFLBHYWSPCI-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-2-18-7-5-8(11(14)15)13(6-7)20(16,17)9-3-4-19-10(9)12/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid has a molecular weight of 323.75 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-chlorofuran-3-yl)sulfonyl-4-ethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166283306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).