(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C11H10Cl2NO5S- — CID 2078806

IUPAC(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)/p-1/t6-,10+/m1/s1
InChIKeyQJEYDAZODKHMTB-LDWIPMOCSA-M
MW339.18 g/mol
LogP-0.13
Rot. Bonds3

About (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 2078806) has the molecular formula C11H10Cl2NO5S- and a molecular weight of 339.18 g/mol. Its IUPAC name is (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID2078806
Molecular FormulaC11H10Cl2NO5S-
Molecular Weight339.18 g/mol
Exact Mass337.97
IUPAC Name(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)/p-1/t6-,10+/m1/s1
InChIKeyQJEYDAZODKHMTB-LDWIPMOCSA-M
XLogP-0.13
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 11869800
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98418846
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98418843
4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91537330
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 2078806) is (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C([O-])[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QJEYDAZODKHMTB-LDWIPMOCSA-M. The full InChI is InChI=1S/C11H11Cl2NO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)/p-1/t6-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 339.18 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 2078806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).