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

C15H22FN2OS+ — CID 91895804

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium
SMILESCSc1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C15H21FN2OS/c1-10(11-3-5-13(20-2)6-4-11)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
InChIKeyOHYIOCJZOGWTOR-JKOKRWQUSA-O
MW297.42 g/mol
LogP1.69
Rot. Bonds4

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium (PubChem CID 91895804) has the molecular formula C15H22FN2OS+ and a molecular weight of 297.42 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium
PubChem CID91895804
Molecular FormulaC15H22FN2OS+
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium
SMILESCSc1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C15H21FN2OS/c1-10(11-3-5-13(20-2)6-4-11)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
InChIKeyOHYIOCJZOGWTOR-JKOKRWQUSA-O
XLogP1.69
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium (CID 91895804) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium is CSc1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium?
The InChIKey is OHYIOCJZOGWTOR-JKOKRWQUSA-O. The full InChI is InChI=1S/C15H21FN2OS/c1-10(11-3-5-13(20-2)6-4-11)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-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium has a molecular weight of 297.42 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).