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

C17H25FN3O2+ — CID 23647710

IUPAC[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCC(=O)N(C)c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C17H24FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h4-7,11,14,16H,8-10,19H2,1-3H3/p+1/t11-,14-,16-/m0/s1
InChIKeyVAGJTJXMHVDKCU-PJODQICGSA-O
MW322.40 g/mol
LogP0.95
Rot. Bonds4

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

[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 23647710) has the molecular formula C17H25FN3O2+ and a molecular weight of 322.40 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID23647710
Molecular FormulaC17H25FN3O2+
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCC(=O)N(C)c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1
InChIInChI=1S/C17H24FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h4-7,11,14,16H,8-10,19H2,1-3H3/p+1/t11-,14-,16-/m0/s1
InChIKeyVAGJTJXMHVDKCU-PJODQICGSA-O
XLogP0.95
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
CID 91895835
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium
CID 91895814
[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 91895737
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
[(3S)-3-fluoropyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 176746595
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate
CID 23645395
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 23647710) is [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CC(=O)N(C)c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is VAGJTJXMHVDKCU-PJODQICGSA-O. The full InChI is InChI=1S/C17H24FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h4-7,11,14,16H,8-10,19H2,1-3H3/p+1/t11-,14-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 322.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).