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

C16H23FN3O2+ — CID 23647706

IUPAC[(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCC(=O)Nc1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C16H22FN3O2/c1-10(12-3-5-14(6-4-12)19-11(2)21)15(18)16(22)20-8-7-13(17)9-20/h3-6,10,13,15H,7-9,18H2,1-2H3,(H,19,21)/p+1/t10-,13-,15-/m0/s1
InChIKeyLWHYXGHFSIKZFO-XEGUGMAKSA-O
MW308.38 g/mol
LogP0.93
Rot. Bonds4

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

[(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 23647706) has the molecular formula C16H23FN3O2+ and a molecular weight of 308.38 g/mol. Its IUPAC name is [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID23647706
Molecular FormulaC16H23FN3O2+
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name[(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCC(=O)Nc1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C16H22FN3O2/c1-10(12-3-5-14(6-4-12)19-11(2)21)15(18)16(22)20-8-7-13(17)9-20/h3-6,10,13,15H,7-9,18H2,1-2H3,(H,19,21)/p+1/t10-,13-,15-/m0/s1
InChIKeyLWHYXGHFSIKZFO-XEGUGMAKSA-O
XLogP0.93
TPSA77.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Leucinamide
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ML252
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2-(4-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
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N-(3-ethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916632
N-(4-fluorophenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916634
Iem 611
CID 39794
N-(1-Benzyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
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6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
N-(Trifluoroacetyl)-L-Valyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 445372

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 23647706) is [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CC(=O)Nc1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1.
What is the InChIKey of [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is LWHYXGHFSIKZFO-XEGUGMAKSA-O. The full InChI is InChI=1S/C16H22FN3O2/c1-10(12-3-5-14(6-4-12)19-11(2)21)15(18)16(22)20-8-7-13(17)9-20/h3-6,10,13,15H,7-9,18H2,1-2H3,(H,19,21)/p+1/t10-,13-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 308.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).