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

C20H23ClFN2O+ — CID 91895818

IUPAC[(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H22ClFN2O/c1-13(19(23)20(25)24-11-10-16(22)12-24)14-6-8-15(9-7-14)17-4-2-3-5-18(17)21/h2-9,13,16,19H,10-12,23H2,1H3/p+1/t13-,16-,19-/m0/s1
InChIKeyXXVBSPRJQMYRKA-AXHNFQJDSA-O
MW361.87 g/mol
LogP3.29
Rot. Bonds4

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

[(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895818) has the molecular formula C20H23ClFN2O+ and a molecular weight of 361.87 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895818
Molecular FormulaC20H23ClFN2O+
Molecular Weight361.87 g/mol
Exact Mass361.15
IUPAC Name[(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H22ClFN2O/c1-13(19(23)20(25)24-11-10-16(22)12-24)14-6-8-15(9-7-14)17-4-2-3-5-18(17)21/h2-9,13,16,19H,10-12,23H2,1H3/p+1/t13-,16-,19-/m0/s1
InChIKeyXXVBSPRJQMYRKA-AXHNFQJDSA-O
XLogP3.29
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895818) is [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is XXVBSPRJQMYRKA-AXHNFQJDSA-O. The full InChI is InChI=1S/C20H22ClFN2O/c1-13(19(23)20(25)24-11-10-16(22)12-24)14-6-8-15(9-7-14)17-4-2-3-5-18(17)21/h2-9,13,16,19H,10-12,23H2,1H3/p+1/t13-,16-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 361.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).