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

C21H26FN2O2+ — CID 91895830

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESCOc1ccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1
InChIInChI=1S/C21H25FN2O2/c1-14(20(23)21(25)24-12-11-18(22)13-24)15-3-5-16(6-4-15)17-7-9-19(26-2)10-8-17/h3-10,14,18,20H,11-13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyUNXLWAPASUFEBS-DCPHZVHLSA-O
MW357.45 g/mol
LogP2.65
Rot. Bonds5

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895830) has the molecular formula C21H26FN2O2+ and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895830
Molecular FormulaC21H26FN2O2+
Molecular Weight357.45 g/mol
Exact Mass357.20
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESCOc1ccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1
InChIInChI=1S/C21H25FN2O2/c1-14(20(23)21(25)24-12-11-18(22)13-24)15-3-5-16(6-4-15)17-7-9-19(26-2)10-8-17/h3-10,14,18,20H,11-13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyUNXLWAPASUFEBS-DCPHZVHLSA-O
XLogP2.65
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium (CID 91895830) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium is COc1ccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is UNXLWAPASUFEBS-DCPHZVHLSA-O. The full InChI is InChI=1S/C21H25FN2O2/c1-14(20(23)21(25)24-12-11-18(22)13-24)15-3-5-16(6-4-15)17-7-9-19(26-2)10-8-17/h3-10,14,18,20H,11-13,23H2,1-2H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 357.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).