ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate

C13H18N2O4S — CID 11522251

IUPACethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1N
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)11-7-5-9-15(11)20(17,18)12-8-4-3-6-10(12)14/h3-4,6,8,11H,2,5,7,9,14H2,1H3/t11-/m0/s1
InChIKeyCGXYXUKBCJAGAB-NSHDSACASA-N
MW298.36 g/mol
LogP0.99
Rot. Bonds4

About ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11522251) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11522251
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1N
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)11-7-5-9-15(11)20(17,18)12-8-4-3-6-10(12)14/h3-4,6,8,11H,2,5,7,9,14H2,1H3/t11-/m0/s1
InChIKeyCGXYXUKBCJAGAB-NSHDSACASA-N
XLogP0.99
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069629
ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11674637
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020
(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
1-(3-amino-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43096916
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
CID 62006305
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
CID 10993958
ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 97184210
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate (CID 11522251) is ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1N.
What is the InChIKey of ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CGXYXUKBCJAGAB-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(16)11-7-5-9-15(11)20(17,18)12-8-4-3-6-10(12)14/h3-4,6,8,11H,2,5,7,9,14H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11522251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).