(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C11H10Cl2FNO5S — CID 103087712

IUPAC(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H10Cl2FNO5S/c12-6-1-2-8(9(13)10(6)14)21(19,20)15-4-5(16)3-7(15)11(17)18/h1-2,5,7,16H,3-4H2,(H,17,18)/t5-,7-/m1/s1
InChIKeyRMDUJVUVFJWIKK-IYSWYEEDSA-N
MW358.17 g/mol
LogP1.34
Rot. Bonds3

About (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 103087712) has the molecular formula C11H10Cl2FNO5S and a molecular weight of 358.17 g/mol. Its IUPAC name is (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID103087712
Molecular FormulaC11H10Cl2FNO5S
Molecular Weight358.17 g/mol
Exact Mass356.96
IUPAC Name(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H10Cl2FNO5S/c12-6-1-2-8(9(13)10(6)14)21(19,20)15-4-5(16)3-7(15)11(17)18/h1-2,5,7,16H,3-4H2,(H,17,18)/t5-,7-/m1/s1
InChIKeyRMDUJVUVFJWIKK-IYSWYEEDSA-N
XLogP1.34
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 79000328
(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713710
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2R,4R)-1-(2,6-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999632
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 24738114
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 103087712) is (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RMDUJVUVFJWIKK-IYSWYEEDSA-N. The full InChI is InChI=1S/C11H10Cl2FNO5S/c12-6-1-2-8(9(13)10(6)14)21(19,20)15-4-5(16)3-7(15)11(17)18/h1-2,5,7,16H,3-4H2,(H,17,18)/t5-,7-/m1/s1.
What are the key properties of (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 358.17 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103087712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).