(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid

C15H17NO7S — CID 90739807

IUPAC(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
SMILESC=CCOc1ccccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C15H17NO7S/c1-2-7-23-12-5-3-4-6-13(12)24(21,22)10-8-11(14(17)18)16(9-10)15(19)20/h2-6,10-11H,1,7-9H2,(H,17,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyMCIKYRWCMKAQKL-MNOVXSKESA-N
MW355.37 g/mol
LogP1.23
Rot. Bonds6

About (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 90739807) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
PubChem CID90739807
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Name(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
SMILESC=CCOc1ccccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C15H17NO7S/c1-2-7-23-12-5-3-4-6-13(12)24(21,22)10-8-11(14(17)18)16(9-10)15(19)20/h2-6,10-11H,1,7-9H2,(H,17,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyMCIKYRWCMKAQKL-MNOVXSKESA-N
XLogP1.23
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid (CID 90739807) is (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid is C=CCOc1ccccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is MCIKYRWCMKAQKL-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17NO7S/c1-2-7-23-12-5-3-4-6-13(12)24(21,22)10-8-11(14(17)18)16(9-10)15(19)20/h2-6,10-11H,1,7-9H2,(H,17,18)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 355.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-prop-2-enoxyphenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 90739807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).