(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol

C12H16FNO4S — CID 118740002

IUPAC(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol
SMILESCCS(=O)(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1
InChIInChI=1S/C12H16FNO4S/c1-2-19(16,17)14-7-11(15)12(8-14)18-10-5-3-4-9(13)6-10/h3-6,11-12,15H,2,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyFBNMFTANSVMGMP-VXGBXAGGSA-N
MW289.33 g/mol
LogP0.60
Rot. Bonds4

About (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol

(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol (PubChem CID 118740002) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol
PubChem CID118740002
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol
SMILESCCS(=O)(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1
InChIInChI=1S/C12H16FNO4S/c1-2-19(16,17)14-7-11(15)12(8-14)18-10-5-3-4-9(13)6-10/h3-6,11-12,15H,2,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyFBNMFTANSVMGMP-VXGBXAGGSA-N
XLogP0.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol (CID 118740002) is (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol is CCS(=O)(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1.
What is the InChIKey of (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol?
The InChIKey is FBNMFTANSVMGMP-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-2-19(16,17)14-7-11(15)12(8-14)18-10-5-3-4-9(13)6-10/h3-6,11-12,15H,2,7-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol?
(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol has a molecular weight of 289.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 118740002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).