(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C15H18ClNO4S — CID 14036328

IUPAC(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H18ClNO4S/c1-9(8-22)14(18)17-7-12(6-13(17)15(19)20)21-11-4-2-10(16)3-5-11/h2-5,9,12-13,22H,6-8H2,1H3,(H,19,20)/t9?,12-,13+/m1/s1
InChIKeyXGGGHQKFFFAETI-MDGPAFOCSA-N
MW343.83 g/mol
LogP2.34
Rot. Bonds5

About (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14036328) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14036328
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H18ClNO4S/c1-9(8-22)14(18)17-7-12(6-13(17)15(19)20)21-11-4-2-10(16)3-5-11/h2-5,9,12-13,22H,6-8H2,1H3,(H,19,20)/t9?,12-,13+/m1/s1
InChIKeyXGGGHQKFFFAETI-MDGPAFOCSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 14036328) is (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XGGGHQKFFFAETI-MDGPAFOCSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-9(8-22)14(18)17-7-12(6-13(17)15(19)20)21-11-4-2-10(16)3-5-11/h2-5,9,12-13,22H,6-8H2,1H3,(H,19,20)/t9?,12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 343.83 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).