(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid

C14H18N2O6S — CID 141196767

IUPAC(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCCS(=O)(=O)c1ccc(N)cc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H18N2O6S/c1-2-23(21,22)11-4-3-8(15)7-10(11)12-9(13(17)18)5-6-16(12)14(19)20/h3-4,7,9,12H,2,5-6,15H2,1H3,(H,17,18)(H,19,20)/t9-,12+/m0/s1
InChIKeyOVALVYWTIGDOOK-JOYOIKCWSA-N
MW342.37 g/mol
LogP1.19
Rot. Bonds4

About (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid

(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 141196767) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID141196767
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCCS(=O)(=O)c1ccc(N)cc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H18N2O6S/c1-2-23(21,22)11-4-3-8(15)7-10(11)12-9(13(17)18)5-6-16(12)14(19)20/h3-4,7,9,12H,2,5-6,15H2,1H3,(H,17,18)(H,19,20)/t9-,12+/m0/s1
InChIKeyOVALVYWTIGDOOK-JOYOIKCWSA-N
XLogP1.19
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid (CID 141196767) is (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid is CCS(=O)(=O)c1ccc(N)cc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is OVALVYWTIGDOOK-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-2-23(21,22)11-4-3-8(15)7-10(11)12-9(13(17)18)5-6-16(12)14(19)20/h3-4,7,9,12H,2,5-6,15H2,1H3,(H,17,18)(H,19,20)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 141196767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).