[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium

C20H23F2N2O2+ — CID 91895751

IUPAC[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22F2N2O2/c21-16-7-5-14(6-8-16)13-1-3-15(4-2-13)18(12-25)19(23)20(26)24-10-9-17(22)11-24/h1-8,17-19,25H,9-12,23H2/p+1/t17-,18-,19-/m0/s1
InChIKeyAZYZWBWKCOKZCC-FHWLQOOXSA-O
MW361.41 g/mol
LogP1.75
Rot. Bonds5

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

[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium (PubChem CID 91895751) has the molecular formula C20H23F2N2O2+ and a molecular weight of 361.41 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium
PubChem CID91895751
Molecular FormulaC20H23F2N2O2+
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22F2N2O2/c21-16-7-5-14(6-8-16)13-1-3-15(4-2-13)18(12-25)19(23)20(26)24-10-9-17(22)11-24/h1-8,17-19,25H,9-12,23H2/p+1/t17-,18-,19-/m0/s1
InChIKeyAZYZWBWKCOKZCC-FHWLQOOXSA-O
XLogP1.75
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium (CID 91895751) is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium?
The InChIKey is AZYZWBWKCOKZCC-FHWLQOOXSA-O. The full InChI is InChI=1S/C20H22F2N2O2/c21-16-7-5-14(6-8-16)13-1-3-15(4-2-13)18(12-25)19(23)20(26)24-10-9-17(22)11-24/h1-8,17-19,25H,9-12,23H2/p+1/t17-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium has a molecular weight of 361.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).