(3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol

C12H18N2O4S — CID 107212043

IUPAC(3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol
SMILESNc1ccccc1OCCS(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C12H18N2O4S/c13-11-3-1-2-4-12(11)18-7-8-19(16,17)14-6-5-10(15)9-14/h1-4,10,15H,5-9,13H2/t10-/m1/s1
InChIKeyCWUAFUZANZOFBA-SNVBAGLBSA-N
MW286.35 g/mol
LogP0.04
Rot. Bonds5

About (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol

(3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol (PubChem CID 107212043) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol
PubChem CID107212043
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol
SMILESNc1ccccc1OCCS(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C12H18N2O4S/c13-11-3-1-2-4-12(11)18-7-8-19(16,17)14-6-5-10(15)9-14/h1-4,10,15H,5-9,13H2/t10-/m1/s1
InChIKeyCWUAFUZANZOFBA-SNVBAGLBSA-N
XLogP0.04
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
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 (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol (CID 107212043) is (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol is Nc1ccccc1OCCS(=O)(=O)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol?
The InChIKey is CWUAFUZANZOFBA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-11-3-1-2-4-12(11)18-7-8-19(16,17)14-6-5-10(15)9-14/h1-4,10,15H,5-9,13H2/t10-/m1/s1.
What are the key properties of (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol?
(3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol has a molecular weight of 286.35 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-aminophenoxy)ethylsulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 107212043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).