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

C21H25FN3O2+ — CID 91895828

IUPAC[(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H24FN3O2/c1-13(19(23)21(27)25-10-9-18(22)12-25)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20(24)26/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H2,24,26)/p+1/t13-,18-,19-/m0/s1
InChIKeyYGAZXKNSNKIHFM-AGRHKRQWSA-O
MW370.45 g/mol
LogP1.74
Rot. Bonds5

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

[(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895828) has the molecular formula C21H25FN3O2+ and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895828
Molecular FormulaC21H25FN3O2+
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H24FN3O2/c1-13(19(23)21(27)25-10-9-18(22)12-25)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20(24)26/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H2,24,26)/p+1/t13-,18-,19-/m0/s1
InChIKeyYGAZXKNSNKIHFM-AGRHKRQWSA-O
XLogP1.74
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.74
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-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895828) is [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is YGAZXKNSNKIHFM-AGRHKRQWSA-O. The full InChI is InChI=1S/C21H24FN3O2/c1-13(19(23)21(27)25-10-9-18(22)12-25)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20(24)26/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H2,24,26)/p+1/t13-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 370.45 g/mol, XLogP of 1.74, 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-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).