[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium

C16H23FN3O2+ — CID 2448759

IUPAC[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
SMILESC[C@@H](C(=O)N1CCCC1)[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H22FN3O2/c1-12(16(22)20-8-3-4-9-20)19(2)11-15(21)18-14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,18,21)/p+1/t12-/m0/s1
InChIKeyVVDIQHPUSSWTEA-LBPRGKRZSA-O
MW308.38 g/mol
LogP0.29
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium (PubChem CID 2448759) has the molecular formula C16H23FN3O2+ and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
PubChem CID2448759
Molecular FormulaC16H23FN3O2+
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
SMILESC[C@@H](C(=O)N1CCCC1)[NH+](C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H22FN3O2/c1-12(16(22)20-8-3-4-9-20)19(2)11-15(21)18-14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,18,21)/p+1/t12-/m0/s1
InChIKeyVVDIQHPUSSWTEA-LBPRGKRZSA-O
XLogP0.29
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223811
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198366
N-(3-fluorophenyl)-2-(1-pyrrolidin-1-ylpropan-2-ylamino)acetamide
CID 61474061
N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide
CID 3803418
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl]azanium
CID 8676462
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9223749
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
N-(3-fluorophenyl)-2-[2-[1-(methylamino)ethyl]piperidin-1-yl]acetamide
CID 63855022
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium (CID 2448759) is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium is C[C@@H](C(=O)N1CCCC1)[NH+](C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium?
The InChIKey is VVDIQHPUSSWTEA-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H22FN3O2/c1-12(16(22)20-8-3-4-9-20)19(2)11-15(21)18-14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,18,21)/p+1/t12-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium?
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium has a molecular weight of 308.38 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium is sourced from PubChem (CID 2448759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).