[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium

C15H22FN2O3S+ — CID 91895806

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C15H21FN2O3S/c1-10(11-3-5-13(6-4-11)22(2,20)21)14(17)15(19)18-8-7-12(16)9-18/h3-6,10,12,14H,7-9,17H2,1-2H3/p+1/t10-,12-,14-/m0/s1
InChIKeyVJTZPJFXHLGZCN-JKOKRWQUSA-O
MW329.42 g/mol
LogP0.37
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium (PubChem CID 91895806) has the molecular formula C15H22FN2O3S+ and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium
PubChem CID91895806
Molecular FormulaC15H22FN2O3S+
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C15H21FN2O3S/c1-10(11-3-5-13(6-4-11)22(2,20)21)14(17)15(19)18-8-7-12(16)9-18/h3-6,10,12,14H,7-9,17H2,1-2H3/p+1/t10-,12-,14-/m0/s1
InChIKeyVJTZPJFXHLGZCN-JKOKRWQUSA-O
XLogP0.37
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium 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 [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium (CID 91895806) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(S(C)(=O)=O)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium?
The InChIKey is VJTZPJFXHLGZCN-JKOKRWQUSA-O. The full InChI is InChI=1S/C15H21FN2O3S/c1-10(11-3-5-13(6-4-11)22(2,20)21)14(17)15(19)18-8-7-12(16)9-18/h3-6,10,12,14H,7-9,17H2,1-2H3/p+1/t10-,12-,14-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium has a molecular weight of 329.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfonylphenyl)-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).