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

C17H31FN3O2+ — CID 24916923

IUPAC[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-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/C17H30FN3O2/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/h11,13-16H,4-10,19H2,1-3H3/p+1/t11-,13?,14-,15?,16-/m0/s1
InChIKeyBZFQBRSDORUYAB-IZMWZWCESA-O
MW328.45 g/mol
LogP0.84
Rot. Bonds4

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

[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 24916923) has the molecular formula C17H31FN3O2+ and a molecular weight of 328.45 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID24916923
Molecular FormulaC17H31FN3O2+
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-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/C17H30FN3O2/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/h11,13-16H,4-10,19H2,1-3H3/p+1/t11-,13?,14-,15?,16-/m0/s1
InChIKeyBZFQBRSDORUYAB-IZMWZWCESA-O
XLogP0.84
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 24916923) is [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-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]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is BZFQBRSDORUYAB-IZMWZWCESA-O. The full InChI is InChI=1S/C17H30FN3O2/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/h11,13-16H,4-10,19H2,1-3H3/p+1/t11-,13?,14-,15?,16-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 328.45 g/mol, XLogP of 0.84, 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]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 24916923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).