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

C21H26FN2O+ — CID 91895821

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESCc1ccccc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C21H25FN2O/c1-14-5-3-4-6-19(14)17-9-7-16(8-10-17)15(2)20(23)21(25)24-12-11-18(22)13-24/h3-10,15,18,20H,11-13,23H2,1-2H3/p+1/t15-,18-,20-/m0/s1
InChIKeyIKQCBLCQFCETKP-QSFXBCCZSA-O
MW341.45 g/mol
LogP2.95
Rot. Bonds4

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium (PubChem CID 91895821) has the molecular formula C21H26FN2O+ and a molecular weight of 341.45 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium
PubChem CID91895821
Molecular FormulaC21H26FN2O+
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium
SMILESCc1ccccc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C21H25FN2O/c1-14-5-3-4-6-19(14)17-9-7-16(8-10-17)15(2)20(23)21(25)24-12-11-18(22)13-24/h3-10,15,18,20H,11-13,23H2,1-2H3/p+1/t15-,18-,20-/m0/s1
InChIKeyIKQCBLCQFCETKP-QSFXBCCZSA-O
XLogP2.95
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium (CID 91895821) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium is Cc1ccccc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
The InChIKey is IKQCBLCQFCETKP-QSFXBCCZSA-O. The full InChI is InChI=1S/C21H25FN2O/c1-14-5-3-4-6-19(14)17-9-7-16(8-10-17)15(2)20(23)21(25)24-12-11-18(22)13-24/h3-10,15,18,20H,11-13,23H2,1-2H3/p+1/t15-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium has a molecular weight of 341.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).