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

C21H24FN2O3+ — CID 91895824

IUPAC[(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/p+1/t13-,18-,19-/m0/s1
InChIKeyQOHCKNSBKXAMAV-AGRHKRQWSA-O
MW371.43 g/mol
LogP2.34
Rot. Bonds5

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

[(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895824) has the molecular formula C21H24FN2O3+ and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895824
Molecular FormulaC21H24FN2O3+
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name[(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/p+1/t13-,18-,19-/m0/s1
InChIKeyQOHCKNSBKXAMAV-AGRHKRQWSA-O
XLogP2.34
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.34
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-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895824) is [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is QOHCKNSBKXAMAV-AGRHKRQWSA-O. The full InChI is InChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/p+1/t13-,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 371.43 g/mol, XLogP of 2.34, 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-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).