acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one

C15H20FN3O — CID 142904143

IUPACacetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC#N.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCC1
InChIInChI=1S/C13H17FN2O.C2H3N/c14-11-5-3-10(4-6-11)9-12(15)13(17)16-7-1-2-8-16;1-2-3/h3-6,12H,1-2,7-9,15H2;1H3/t12-;/m0./s1
InChIKeyFIASQJDPCSECJL-YDALLXLXSA-N
MW277.34 g/mol
LogP1.85
Rot. Bonds3

About acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one

acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 142904143) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Nameacetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID142904143
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Nameacetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC#N.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCC1
InChIInChI=1S/C13H17FN2O.C2H3N/c14-11-5-3-10(4-6-11)9-12(15)13(17)16-7-1-2-8-16;1-2-3/h3-6,12H,1-2,7-9,15H2;1H3/t12-;/m0./s1
InChIKeyFIASQJDPCSECJL-YDALLXLXSA-N
XLogP1.85
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
CID 21070228
2-amino-3-(4-imidazolidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 23002640
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 142904143) is acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one is CC#N.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCC1.
What is the InChIKey of acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FIASQJDPCSECJL-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17FN2O.C2H3N/c14-11-5-3-10(4-6-11)9-12(15)13(17)16-7-1-2-8-16;1-2-3/h3-6,12H,1-2,7-9,15H2;1H3/t12-;/m0./s1.
What are the key properties of acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one?
acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 277.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 142904143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).