(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid

C22H25NO6S — CID 87431860

IUPAC(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-22(21(25)26)16-23(14-12-17-8-4-2-5-9-17)20(24)19(22)13-15-29-30(27,28)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,25,26)/t19?,22-/m1/s1
InChIKeyMESVTNMQQCXLAN-AVKWCDSFSA-N
MW431.51 g/mol
LogP2.57
Rot. Bonds9

About (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid

(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 87431860) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
PubChem CID87431860
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-22(21(25)26)16-23(14-12-17-8-4-2-5-9-17)20(24)19(22)13-15-29-30(27,28)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,25,26)/t19?,22-/m1/s1
InChIKeyMESVTNMQQCXLAN-AVKWCDSFSA-N
XLogP2.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid (CID 87431860) is (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CN(CCc2ccccc2)C(=O)C1CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MESVTNMQQCXLAN-AVKWCDSFSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-22(21(25)26)16-23(14-12-17-8-4-2-5-9-17)20(24)19(22)13-15-29-30(27,28)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,25,26)/t19?,22-/m1/s1.
What are the key properties of (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid?
(3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 431.51 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(benzenesulfonyloxy)ethyl]-3-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87431860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).