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

C20H22F2N3O2+ — CID 91895756

IUPAC[(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H21F2N3O2/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19(24)26)18(23)20(27)25-10-9-16(22)11-25/h1-8,16-18H,9-11,23H2,(H2,24,26)/p+1/t16-,17-,18-/m0/s1
InChIKeyJKLCSRGGNWQAGM-BZSNNMDCSA-O
MW374.41 g/mol
LogP1.24
Rot. Bonds5

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

[(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895756) has the molecular formula C20H22F2N3O2+ and a molecular weight of 374.41 g/mol. Its IUPAC name is [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID91895756
Molecular FormulaC20H22F2N3O2+
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name[(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H21F2N3O2/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19(24)26)18(23)20(27)25-10-9-16(22)11-25/h1-8,16-18H,9-11,23H2,(H2,24,26)/p+1/t16-,17-,18-/m0/s1
InChIKeyJKLCSRGGNWQAGM-BZSNNMDCSA-O
XLogP1.24
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 91895756) is [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is JKLCSRGGNWQAGM-BZSNNMDCSA-O. The full InChI is InChI=1S/C20H21F2N3O2/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19(24)26)18(23)20(27)25-10-9-16(22)11-25/h1-8,16-18H,9-11,23H2,(H2,24,26)/p+1/t16-,17-,18-/m0/s1.
What are the key properties of [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 374.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).