(3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol

C12H16FNO5S — CID 131913027

IUPAC(3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1OC
InChIInChI=1S/C12H16FNO5S/c1-18-11-4-3-8(5-12(11)19-2)20(16,17)14-6-9(13)10(15)7-14/h3-5,9-10,15H,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyRWBBCMDVSGFWRX-NXEZZACHSA-N
MW305.33 g/mol
LogP0.41
Rot. Bonds4

About (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol

(3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol (PubChem CID 131913027) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol
PubChem CID131913027
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name(3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1OC
InChIInChI=1S/C12H16FNO5S/c1-18-11-4-3-8(5-12(11)19-2)20(16,17)14-6-9(13)10(15)7-14/h3-5,9-10,15H,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyRWBBCMDVSGFWRX-NXEZZACHSA-N
XLogP0.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol (CID 131913027) is (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1OC.
What is the InChIKey of (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol?
The InChIKey is RWBBCMDVSGFWRX-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-18-11-4-3-8(5-12(11)19-2)20(16,17)14-6-9(13)10(15)7-14/h3-5,9-10,15H,6-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol has a molecular weight of 305.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 131913027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).